A1H40

3-(1~{H}-1,2,3,4-tetrazol-5-yl)benzoic acid

Created:	2024-02-20
Last modified:	2024-09-04

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1 entries where A1H40 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	0
Bond Count	21
Aromatic Bond Count	11

2D diagram of A1H40

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Chemical Component Summary
Name	3-(1~{H}-1,2,3,4-tetrazol-5-yl)benzoic acid
Systematic Name (OpenEye OEToolkits)	3-(1~{H}-1,2,3,4-tetrazol-5-yl)benzoic acid
Formula	C₈ H₆ N₄ O₂
Molecular Weight	190.159
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1cccc(c1)c2[nH]nnn2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)O)c2[nH]nnn2
Canonical SMILES	CACTVS	3.385	OC(=O)c1cccc(c1)c2[nH]nnn2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)O)c2[nH]nnn2
InChI	InChI	1.06	InChI=1S/C8H6N4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
InChIKey	InChI	1.06	MIERACSHCALJOM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	333942
CCDC/CSD	DOKVIJ
COD	2220431

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