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

C18H17ClF3N5O2 — CID 5236058

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(Cn2nc(C)n(N(C)c3ncc(C(F)(F)F)cc3Cl)c2=O)cc1
InChIInChI=1S/C18H17ClF3N5O2/c1-11-24-26(10-12-4-6-14(29-3)7-5-12)17(28)27(11)25(2)16-15(19)8-13(9-23-16)18(20,21)22/h4-9H,10H2,1-3H3
InChIKeyGMWWBRXPQWGXAF-UHFFFAOYSA-N
MW427.81 g/mol
LogP3.38
Rot. Bonds5

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

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 5236058) has the molecular formula C18H17ClF3N5O2 and a molecular weight of 427.81 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID5236058
Molecular FormulaC18H17ClF3N5O2
Molecular Weight427.81 g/mol
Exact Mass427.10
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(Cn2nc(C)n(N(C)c3ncc(C(F)(F)F)cc3Cl)c2=O)cc1
InChIInChI=1S/C18H17ClF3N5O2/c1-11-24-26(10-12-4-6-14(29-3)7-5-12)17(28)27(11)25(2)16-15(19)8-13(9-23-16)18(20,21)22/h4-9H,10H2,1-3H3
InChIKeyGMWWBRXPQWGXAF-UHFFFAOYSA-N
XLogP3.38
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one (CID 5236058) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one is COc1ccc(Cn2nc(C)n(N(C)c3ncc(C(F)(F)F)cc3Cl)c2=O)cc1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is GMWWBRXPQWGXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2/c1-11-24-26(10-12-4-6-14(29-3)7-5-12)17(28)27(11)25(2)16-15(19)8-13(9-23-16)18(20,21)22/h4-9H,10H2,1-3H3.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 427.81 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 5236058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).