4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid

C18H13F3N4O4 — CID 126645301

IUPAC4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid
SMILESCN(C(=O)c1ncn(-c2ccc(OC(F)(F)F)cc2)n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H13F3N4O4/c1-24(12-4-2-11(3-5-12)17(27)28)16(26)15-22-10-25(23-15)13-6-8-14(9-7-13)29-18(19,20)21/h2-10H,1H3,(H,27,28)
InChIKeyKUMCXPDLBGWTEK-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.14
Rot. Bonds5

About 4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid

4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid (PubChem CID 126645301) has the molecular formula C18H13F3N4O4 and a molecular weight of 406.32 g/mol. Its IUPAC name is 4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid
PubChem CID126645301
Molecular FormulaC18H13F3N4O4
Molecular Weight406.32 g/mol
Exact Mass406.09
IUPAC Name4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid
SMILESCN(C(=O)c1ncn(-c2ccc(OC(F)(F)F)cc2)n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H13F3N4O4/c1-24(12-4-2-11(3-5-12)17(27)28)16(26)15-22-10-25(23-15)13-6-8-14(9-7-13)29-18(19,20)21/h2-10H,1H3,(H,27,28)
InChIKeyKUMCXPDLBGWTEK-UHFFFAOYSA-N
XLogP3.14
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 84593484
N-methyl-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 707453
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144
1-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide
CID 24825087
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
CID 151572412
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid
CID 126645259
[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate
CID 175152721
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
N-methyl-N-[4-[[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamothioylamino]phenyl]acetamide
CID 123838258

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid (CID 126645301) is 4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid is CN(C(=O)c1ncn(-c2ccc(OC(F)(F)F)cc2)n1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid?
The InChIKey is KUMCXPDLBGWTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4/c1-24(12-4-2-11(3-5-12)17(27)28)16(26)15-22-10-25(23-15)13-6-8-14(9-7-13)29-18(19,20)21/h2-10H,1H3,(H,27,28).
What are the key properties of 4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid?
4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid has a molecular weight of 406.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 126645301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).