2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one

C17H15ClF3N5O — CID 3802143

IUPAC2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccccc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H15ClF3N5O/c1-11-23-25(10-12-6-4-3-5-7-12)16(27)26(11)24(2)15-14(18)8-13(9-22-15)17(19,20)21/h3-9H,10H2,1-2H3
InChIKeyKXWIAEPCEYWGKL-UHFFFAOYSA-N
MW397.79 g/mol
LogP3.37
Rot. Bonds4

About 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one

2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one (PubChem CID 3802143) has the molecular formula C17H15ClF3N5O and a molecular weight of 397.79 g/mol. Its IUPAC name is 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one
PubChem CID3802143
Molecular FormulaC17H15ClF3N5O
Molecular Weight397.79 g/mol
Exact Mass397.09
IUPAC Name2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccccc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H15ClF3N5O/c1-11-23-25(10-12-6-4-3-5-7-12)16(27)26(11)24(2)15-14(18)8-13(9-22-15)17(19,20)21/h3-9H,10H2,1-2H3
InChIKeyKXWIAEPCEYWGKL-UHFFFAOYSA-N
XLogP3.37
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one (CID 3802143) is 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one is Cc1nn(Cc2ccccc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is KXWIAEPCEYWGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O/c1-11-23-25(10-12-6-4-3-5-7-12)16(27)26(11)24(2)15-14(18)8-13(9-22-15)17(19,20)21/h3-9H,10H2,1-2H3.
What are the key properties of 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one?
2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 397.79 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3802143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).