3-methyl-4-(tetrazol-1-yl)benzoic acid

C9H8N4O2 — CID 16775489

IUPAC3-methyl-4-(tetrazol-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1cnnn1
InChIInChI=1S/C9H8N4O2/c1-6-4-7(9(14)15)2-3-8(6)13-5-10-11-12-13/h2-5H,1H3,(H,14,15)
InChIKeyFFMBKMDEUZTVCN-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.67
Rot. Bonds2

About 3-methyl-4-(tetrazol-1-yl)benzoic acid

3-methyl-4-(tetrazol-1-yl)benzoic acid (PubChem CID 16775489) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3-methyl-4-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(tetrazol-1-yl)benzoic acid
PubChem CID16775489
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name3-methyl-4-(tetrazol-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1cnnn1
InChIInChI=1S/C9H8N4O2/c1-6-4-7(9(14)15)2-3-8(6)13-5-10-11-12-13/h2-5H,1H3,(H,14,15)
InChIKeyFFMBKMDEUZTVCN-UHFFFAOYSA-N
XLogP0.67
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-(tetrazol-1-yl)benzoic acid
CID 107813624
3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 62120446
2,2-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 36723262
[(2R)-2-methylmorpholin-4-yl]-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
CID 94022322
3-methyl-N-[(1-phenylcyclopropyl)methyl]-4-(tetrazol-1-yl)benzamide
CID 46408400
methyl 4-methyl-3-[[3-methyl-4-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 55616965
2-methyl-2-(methylamino)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 62847424
(E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60940580
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
CID 55873057
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methyl-4-(tetrazol-1-yl)benzamide
CID 55616979
N-(5-bromo-2-pyridinyl)-3-methyl-4-(tetrazol-1-yl)benzamide
CID 55773373
2-amino-N-[3-methyl-4-(tetrazol-1-yl)phenyl]acetamide
CID 43713144

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 3-methyl-4-(tetrazol-1-yl)benzoic acid (CID 16775489) is 3-methyl-4-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-methyl-4-(tetrazol-1-yl)benzoic acid is Cc1cc(C(=O)O)ccc1-n1cnnn1.
What is the InChIKey of 3-methyl-4-(tetrazol-1-yl)benzoic acid?
The InChIKey is FFMBKMDEUZTVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-6-4-7(9(14)15)2-3-8(6)13-5-10-11-12-13/h2-5H,1H3,(H,14,15).
What are the key properties of 3-methyl-4-(tetrazol-1-yl)benzoic acid?
3-methyl-4-(tetrazol-1-yl)benzoic acid has a molecular weight of 204.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 16775489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).