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

C17H14Cl2F3N5O — CID 5194707

IUPAC2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc(Cl)cc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H14Cl2F3N5O/c1-10-24-26(9-11-3-5-13(18)6-4-11)16(28)27(10)25(2)15-14(19)7-12(8-23-15)17(20,21)22/h3-8H,9H2,1-2H3
InChIKeyTUZHEKNNSWYHAH-UHFFFAOYSA-N
MW432.23 g/mol
LogP4.02
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one (PubChem CID 5194707) has the molecular formula C17H14Cl2F3N5O and a molecular weight of 432.23 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one
PubChem CID5194707
Molecular FormulaC17H14Cl2F3N5O
Molecular Weight432.23 g/mol
Exact Mass431.05
IUPAC Name2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccc(Cl)cc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H14Cl2F3N5O/c1-10-24-26(9-11-3-5-13(18)6-4-11)16(28)27(10)25(2)15-14(19)7-12(8-23-15)17(20,21)22/h3-8H,9H2,1-2H3
InChIKeyTUZHEKNNSWYHAH-UHFFFAOYSA-N
XLogP4.02
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one (CID 5194707) is 2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one is Cc1nn(Cc2ccc(Cl)cc2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is TUZHEKNNSWYHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3N5O/c1-10-24-26(9-11-3-5-13(18)6-4-11)16(28)27(10)25(2)15-14(19)7-12(8-23-15)17(20,21)22/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one?
2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 432.23 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 5194707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).