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

C12H15ClN4O — CID 18717260

IUPAC2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C)nn(-c2nc(C)c(Cl)cc2C)c1=O
InChIInChI=1S/C12H15ClN4O/c1-5-16-9(4)15-17(12(16)18)11-7(2)6-10(13)8(3)14-11/h6H,5H2,1-4H3
InChIKeyRVNHIHJLBNOJJO-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.03
Rot. Bonds2

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

2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one (PubChem CID 18717260) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one
PubChem CID18717260
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one
SMILESCCn1c(C)nn(-c2nc(C)c(Cl)cc2C)c1=O
InChIInChI=1S/C12H15ClN4O/c1-5-16-9(4)15-17(12(16)18)11-7(2)6-10(13)8(3)14-11/h6H,5H2,1-4H3
InChIKeyRVNHIHJLBNOJJO-UHFFFAOYSA-N
XLogP2.03
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.03
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-ethyl-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one (CID 18717260) is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one is CCn1c(C)nn(-c2nc(C)c(Cl)cc2C)c1=O.
What is the InChIKey of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one?
The InChIKey is RVNHIHJLBNOJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-5-16-9(4)15-17(12(16)18)11-7(2)6-10(13)8(3)14-11/h6H,5H2,1-4H3.
What are the key properties of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one?
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one has a molecular weight of 266.73 g/mol, XLogP of 2.03, 2 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-ethyl-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 18717260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).