2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide

C17H15F4N5O — CID 156852896

IUPAC2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide
SMILESCN1CC(C(N)=O)=NN1c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C17H15F4N5O/c1-25-9-14(16(22)27)24-26(25)15-7-10(2-3-23-15)4-11-5-12(17(19,20)21)8-13(18)6-11/h2-3,5-8H,4,9H2,1H3,(H2,22,27)
InChIKeyWLSLLICMNCTUFE-UHFFFAOYSA-N
MW381.33 g/mol
LogP2.34
Rot. Bonds4

About 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide

2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide (PubChem CID 156852896) has the molecular formula C17H15F4N5O and a molecular weight of 381.33 g/mol. Its IUPAC name is 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide
PubChem CID156852896
Molecular FormulaC17H15F4N5O
Molecular Weight381.33 g/mol
Exact Mass381.12
IUPAC Name2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide
SMILESCN1CC(C(N)=O)=NN1c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C17H15F4N5O/c1-25-9-14(16(22)27)24-26(25)15-7-10(2-3-23-15)4-11-5-12(17(19,20)21)8-13(18)6-11/h2-3,5-8H,4,9H2,1H3,(H2,22,27)
InChIKeyWLSLLICMNCTUFE-UHFFFAOYSA-N
XLogP2.34
TPSA74.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide?
The IUPAC name of 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide (CID 156852896) is 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide?
The canonical SMILES for 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide is CN1CC(C(N)=O)=NN1c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide?
The InChIKey is WLSLLICMNCTUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N5O/c1-25-9-14(16(22)27)24-26(25)15-7-10(2-3-23-15)4-11-5-12(17(19,20)21)8-13(18)6-11/h2-3,5-8H,4,9H2,1H3,(H2,22,27).
What are the key properties of 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide?
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide has a molecular weight of 381.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide is sourced from PubChem (CID 156852896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).