2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid

C15H11ClN4O2 — CID 174586324

IUPAC2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid
SMILESCc1nnnn1-c1cc(-c2ccccc2)cc(C(=O)O)c1Cl
InChIInChI=1S/C15H11ClN4O2/c1-9-17-18-19-20(9)13-8-11(10-5-3-2-4-6-10)7-12(14(13)16)15(21)22/h2-8H,1H3,(H,21,22)
InChIKeyPYCQHRBVBVGRGB-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.99
Rot. Bonds3

About 2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid

2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid (PubChem CID 174586324) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid
PubChem CID174586324
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid
SMILESCc1nnnn1-c1cc(-c2ccccc2)cc(C(=O)O)c1Cl
InChIInChI=1S/C15H11ClN4O2/c1-9-17-18-19-20(9)13-8-11(10-5-3-2-4-6-10)7-12(14(13)16)15(21)22/h2-8H,1H3,(H,21,22)
InChIKeyPYCQHRBVBVGRGB-UHFFFAOYSA-N
XLogP2.99
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid
CID 151002754
2-chloro-6-fluoro-5-(5-methyltetrazol-1-yl)-3-phenylbenzoic acid
CID 174586357
1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 174629160
2-methyl-5-(5-methyltetrazol-1-yl)benzoic acid
CID 63653713
2-chloro-5-(5-ethyltetrazol-1-yl)-6-methyl-3-phenylbenzoic acid
CID 174586362
N-(1-hydroxypropan-2-yl)-2-methyl-5-phenyl-3-(5-propan-2-yltetrazol-1-yl)benzamide
CID 159139757
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[2-(5-methyltetrazol-1-yl)phenyl]methanone
CID 56762110
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 94940403
ethyl 2-(5-methyltetrazol-1-yl)-5-phenylmethoxybenzoate
CID 67051161
2-chloro-6-methyl-4-phenylbenzoic acid
CID 140590152
2-[5-(methylamino)tetrazol-1-yl]benzoic acid
CID 21397871
2-(5-methyltetrazol-1-yl)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 95390659

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid?
The IUPAC name of 2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid (CID 174586324) is 2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid.
What is the SMILES notation for 2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid?
The canonical SMILES for 2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid is Cc1nnnn1-c1cc(-c2ccccc2)cc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid?
The InChIKey is PYCQHRBVBVGRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c1-9-17-18-19-20(9)13-8-11(10-5-3-2-4-6-10)7-12(14(13)16)15(21)22/h2-8H,1H3,(H,21,22).
What are the key properties of 2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid?
2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid has a molecular weight of 314.73 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid is sourced from PubChem (CID 174586324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).