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

C13H14Cl2N4O — CID 18717256

IUPAC2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one
SMILESC=C(Cl)Cn1c(C)nn(-c2nc(C)c(Cl)cc2C)c1=O
InChIInChI=1S/C13H14Cl2N4O/c1-7-5-11(15)9(3)16-12(7)19-13(20)18(6-8(2)14)10(4)17-19/h5H,2,6H2,1,3-4H3
InChIKeyIYPSNKSSYBZTIM-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.76
Rot. Bonds3

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

2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 18717256) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID18717256
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one
SMILESC=C(Cl)Cn1c(C)nn(-c2nc(C)c(Cl)cc2C)c1=O
InChIInChI=1S/C13H14Cl2N4O/c1-7-5-11(15)9(3)16-12(7)19-13(20)18(6-8(2)14)10(4)17-19/h5H,2,6H2,1,3-4H3
InChIKeyIYPSNKSSYBZTIM-UHFFFAOYSA-N
XLogP2.76
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.76
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-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one (CID 18717256) is 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one is C=C(Cl)Cn1c(C)nn(-c2nc(C)c(Cl)cc2C)c1=O.
What is the InChIKey of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is IYPSNKSSYBZTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-7-5-11(15)9(3)16-12(7)19-13(20)18(6-8(2)14)10(4)17-19/h5H,2,6H2,1,3-4H3.
What are the key properties of 2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one?
2-(5-chloro-3,6-dimethyl-2-pyridinyl)-4-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 313.19 g/mol, XLogP of 2.76, 3 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-(2-chloroprop-2-enyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 18717256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).