4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid

C15H13N5O2 — CID 57457060

IUPAC4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C15H13N5O2/c21-15(22)12-3-1-10(2-4-12)9-16-13-7-5-11(6-8-13)14-17-19-20-18-14/h1-8,16H,9H2,(H,21,22)(H,17,18,19,20)
InChIKeyNRAAAJIBFCEFOD-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.18
Rot. Bonds5

About 4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid

4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid (PubChem CID 57457060) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid
PubChem CID57457060
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C15H13N5O2/c21-15(22)12-3-1-10(2-4-12)9-16-13-7-5-11(6-8-13)14-17-19-20-18-14/h1-8,16H,9H2,(H,21,22)(H,17,18,19,20)
InChIKeyNRAAAJIBFCEFOD-UHFFFAOYSA-N
XLogP2.18
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methane;2-[4-[[4-(2H-tetrazol-5-yl)anilino]methyl]phenoxy]acetic acid
CID 161066134
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide
CID 145152753
N-(4-phenylphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 25487596
2-methyl-2-[[4-(2H-tetrazol-5-yl)benzoyl]amino]propanoic acid
CID 61261161
(2S)-2-amino-3,3-dimethyl-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide;hydrochloride
CID 119778410
2-(4-methylphenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 110720232
2-(methylamino)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]acetamide
CID 119778407
4-(2H-tetrazol-5-yl)benzohydrazide
CID 43091169
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
4-[[4-(cyanomethyl)anilino]methyl]benzoic acid
CID 62301512
4-[(4-tert-butylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide;hydrochloride
CID 22501762

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid (CID 57457060) is 4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of 4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid?
The InChIKey is NRAAAJIBFCEFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c21-15(22)12-3-1-10(2-4-12)9-16-13-7-5-11(6-8-13)14-17-19-20-18-14/h1-8,16H,9H2,(H,21,22)(H,17,18,19,20).
What are the key properties of 4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid?
4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid is sourced from PubChem (CID 57457060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).