5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

C19H18ClF3N4O — CID 71157979

IUPAC5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCC(C)CCn1nc(-c2ccncc2Cl)n(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C19H18ClF3N4O/c1-12(2)8-10-26-18(28)27(14-5-3-13(4-6-14)19(21,22)23)17(25-26)15-7-9-24-11-16(15)20/h3-7,9,11-12H,8,10H2,1-2H3
InChIKeyOIDWLEZRSVCNJM-UHFFFAOYSA-N
MW410.83 g/mol
LogP4.81
Rot. Bonds5

About 5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one

5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (PubChem CID 71157979) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is 5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
PubChem CID71157979
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
SMILESCC(C)CCn1nc(-c2ccncc2Cl)n(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C19H18ClF3N4O/c1-12(2)8-10-26-18(28)27(14-5-3-13(4-6-14)19(21,22)23)17(25-26)15-7-9-24-11-16(15)20/h3-7,9,11-12H,8,10H2,1-2H3
InChIKeyOIDWLEZRSVCNJM-UHFFFAOYSA-N
XLogP4.81
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one (CID 71157979) is 5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is CC(C)CCn1nc(-c2ccncc2Cl)n(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is OIDWLEZRSVCNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O/c1-12(2)8-10-26-18(28)27(14-5-3-13(4-6-14)19(21,22)23)17(25-26)15-7-9-24-11-16(15)20/h3-7,9,11-12H,8,10H2,1-2H3.
What are the key properties of 5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one?
5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 410.83 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-pyridinyl)-2-(3-methylbutyl)-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 71157979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).