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

C11H13ClN4O — CID 18717258

IUPAC2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1cc(Cl)c(C)nc1-n1nc(C)n(C)c1=O
InChIInChI=1S/C11H13ClN4O/c1-6-5-9(12)7(2)13-10(6)16-11(17)15(4)8(3)14-16/h5H,1-4H3
InChIKeyJMRAANHRRJHASD-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.54
Rot. Bonds1

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

2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 18717258) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID18717258
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1cc(Cl)c(C)nc1-n1nc(C)n(C)c1=O
InChIInChI=1S/C11H13ClN4O/c1-6-5-9(12)7(2)13-10(6)16-11(17)15(4)8(3)14-16/h5H,1-4H3
InChIKeyJMRAANHRRJHASD-UHFFFAOYSA-N
XLogP1.54
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.54
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)-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4,5-dimethyl-1,2,4-triazol-3-one (CID 18717258) is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4,5-dimethyl-1,2,4-triazol-3-one is Cc1cc(Cl)c(C)nc1-n1nc(C)n(C)c1=O.
What is the InChIKey of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is JMRAANHRRJHASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-6-5-9(12)7(2)13-10(6)16-11(17)15(4)8(3)14-16/h5H,1-4H3.
What are the key properties of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4,5-dimethyl-1,2,4-triazol-3-one?
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 252.70 g/mol, XLogP of 1.54, 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)-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 18717258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).