3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid

C16H12F3N5O2 — CID 138682279

IUPAC3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid
SMILESCn1nnc(-c2cc(C(=O)O)ccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H12F3N5O2/c1-24-22-14(21-23-24)12-8-9(15(25)26)2-7-13(12)20-11-5-3-10(4-6-11)16(17,18)19/h2-8,20H,1H3,(H,25,26)
InChIKeyCBSRAXYSLAZGIG-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.34
Rot. Bonds4

About 3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid

3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid (PubChem CID 138682279) has the molecular formula C16H12F3N5O2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid
PubChem CID138682279
Molecular FormulaC16H12F3N5O2
Molecular Weight363.30 g/mol
Exact Mass363.09
IUPAC Name3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid
SMILESCn1nnc(-c2cc(C(=O)O)ccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C16H12F3N5O2/c1-24-22-14(21-23-24)12-8-9(15(25)26)2-7-13(12)20-11-5-3-10(4-6-11)16(17,18)19/h2-8,20H,1H3,(H,25,26)
InChIKeyCBSRAXYSLAZGIG-UHFFFAOYSA-N
XLogP3.34
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 138713507
3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 138681877
N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide
CID 138713728
1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea
CID 135372245
2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone
CID 167565620
3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one
CID 167532373
2-[2-[2-(methylamino)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135372658
[3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate
CID 175016197
methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate
CID 138713524
tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
CID 135372069
2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid
CID 146402521
2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 146402505

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid (CID 138682279) is 3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid is Cn1nnc(-c2cc(C(=O)O)ccc2Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is CBSRAXYSLAZGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2/c1-24-22-14(21-23-24)12-8-9(15(25)26)2-7-13(12)20-11-5-3-10(4-6-11)16(17,18)19/h2-8,20H,1H3,(H,25,26).
What are the key properties of 3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid?
3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 363.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 138682279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).