2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C11H10ClF3N4O — CID 18717261

IUPAC2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1cc(Cl)c(C)nc1-n1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C11H10ClF3N4O/c1-5-4-7(12)6(2)16-8(5)19-10(20)18(3)9(17-19)11(13,14)15/h4H,1-3H3
InChIKeyKQTAHDPQWNPEPY-UHFFFAOYSA-N
MW306.68 g/mol
LogP2.26
Rot. Bonds1

About 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 18717261) has the molecular formula C11H10ClF3N4O and a molecular weight of 306.68 g/mol. Its IUPAC name is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID18717261
Molecular FormulaC11H10ClF3N4O
Molecular Weight306.68 g/mol
Exact Mass306.05
IUPAC Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1cc(Cl)c(C)nc1-n1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C11H10ClF3N4O/c1-5-4-7(12)6(2)16-8(5)19-10(20)18(3)9(17-19)11(13,14)15/h4H,1-3H3
InChIKeyKQTAHDPQWNPEPY-UHFFFAOYSA-N
XLogP2.26
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 18717261) is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1cc(Cl)c(C)nc1-n1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is KQTAHDPQWNPEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N4O/c1-5-4-7(12)6(2)16-8(5)19-10(20)18(3)9(17-19)11(13,14)15/h4H,1-3H3.
What are the key properties of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 306.68 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 18717261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).