N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide

C18H10F6N6O — CID 168950601

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide
SMILESN#Cc1ccc(-n2ncnc2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C18H10F6N6O/c19-17(20,21)12-3-11(4-13(5-12)18(22,23)24)8-27-16(31)15-28-9-29-30(15)14-2-1-10(6-25)7-26-14/h1-5,7,9H,8H2,(H,27,31)
InChIKeyZNIBGLRHTZOTLP-UHFFFAOYSA-N
MW440.31 g/mol
LogP3.50
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide (PubChem CID 168950601) has the molecular formula C18H10F6N6O and a molecular weight of 440.31 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide
PubChem CID168950601
Molecular FormulaC18H10F6N6O
Molecular Weight440.31 g/mol
Exact Mass440.08
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide
SMILESN#Cc1ccc(-n2ncnc2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
InChIInChI=1S/C18H10F6N6O/c19-17(20,21)12-3-11(4-13(5-12)18(22,23)24)8-27-16(31)15-28-9-29-30(15)14-2-1-10(6-25)7-26-14/h1-5,7,9H,8H2,(H,27,31)
InChIKeyZNIBGLRHTZOTLP-UHFFFAOYSA-N
XLogP3.50
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide (CID 168950601) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide is N#Cc1ccc(-n2ncnc2C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is ZNIBGLRHTZOTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N6O/c19-17(20,21)12-3-11(4-13(5-12)18(22,23)24)8-27-16(31)15-28-9-29-30(15)14-2-1-10(6-25)7-26-14/h1-5,7,9H,8H2,(H,27,31).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 440.31 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168950601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).