5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide

C13H10F3N7O — CID 1473636

IUPAC5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1n[nH]c(Cn2cncn2)n1
InChIInChI=1S/C13H10F3N7O/c14-13(15,16)8-2-1-3-9(4-8)19-12(24)11-20-10(21-22-11)5-23-7-17-6-18-23/h1-4,6-7H,5H2,(H,19,24)(H,20,21,22)
InChIKeyBZSSGVBNSBUNJF-UHFFFAOYSA-N
MW337.27 g/mol
LogP1.72
Rot. Bonds4

About 5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide

5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 1473636) has the molecular formula C13H10F3N7O and a molecular weight of 337.27 g/mol. Its IUPAC name is 5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID1473636
Molecular FormulaC13H10F3N7O
Molecular Weight337.27 g/mol
Exact Mass337.09
IUPAC Name5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1n[nH]c(Cn2cncn2)n1
InChIInChI=1S/C13H10F3N7O/c14-13(15,16)8-2-1-3-9(4-8)19-12(24)11-20-10(21-22-11)5-23-7-17-6-18-23/h1-4,6-7H,5H2,(H,19,24)(H,20,21,22)
InChIKeyBZSSGVBNSBUNJF-UHFFFAOYSA-N
XLogP1.72
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 686169
N-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 741078
2-oxo-2-{2-[2-(1H-1,2,4-triazol-1-yl)ethanimidoyl]hydrazino}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16195091
N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 822259
N-{4-[3-oxo-3-(1-pyrrolidinyl)propyl]phenyl}-1H-1,2,4-triazole-5-carboxamide
CID 654181
N-[4-(4-benzyl-1-piperazinyl)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 1090691
N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-methyl-1,2,4-triazole-3-carboxamide
CID 118307985
N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazole-2-carboxamide
CID 139349861
US11718612, Example 20
CID 156146552
N-phenyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
CID 1473649
1H-1,2,4-Triazole-3-carboxamide, N-phenyl-5-(4H-1,2,4-triazol-4-yl)-
CID 5304658
US11718612, Example 11
CID 156138106

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide (CID 1473636) is 5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1n[nH]c(Cn2cncn2)n1.
What is the InChIKey of 5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is BZSSGVBNSBUNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N7O/c14-13(15,16)8-2-1-3-9(4-8)19-12(24)11-20-10(21-22-11)5-23-7-17-6-18-23/h1-4,6-7H,5H2,(H,19,24)(H,20,21,22).
What are the key properties of 5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide?
5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 337.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-triazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 1473636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).