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

C13H10F3N7O2 — CID 1473640

IUPAC5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c(Cn2cncn2)n1
InChIInChI=1S/C13H10F3N7O2/c14-13(15,16)25-9-3-1-8(2-4-9)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)
InChIKeyNWZXYVJACIXMGP-UHFFFAOYSA-N
MW353.26 g/mol
LogP1.60
Rot. Bonds5

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

5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 1473640) has the molecular formula C13H10F3N7O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID1473640
Molecular FormulaC13H10F3N7O2
Molecular Weight353.26 g/mol
Exact Mass353.08
IUPAC Name5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c(Cn2cncn2)n1
InChIInChI=1S/C13H10F3N7O2/c14-13(15,16)25-9-3-1-8(2-4-9)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)
InChIKeyNWZXYVJACIXMGP-UHFFFAOYSA-N
XLogP1.60
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide (CID 1473640) is 5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c(Cn2cncn2)n1.
What is the InChIKey of 5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is NWZXYVJACIXMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N7O2/c14-13(15,16)25-9-3-1-8(2-4-9)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-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide?
5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 353.26 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-triazol-1-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 1473640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).