4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one

C16H14Cl2N4O — CID 167828779

IUPAC4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one
SMILESCc1nc(-c2ccc(Cl)c(Cl)c2)n(Cc2ccn(C)c(=O)c2)n1
InChIInChI=1S/C16H14Cl2N4O/c1-10-19-16(12-3-4-13(17)14(18)8-12)22(20-10)9-11-5-6-21(2)15(23)7-11/h3-8H,9H2,1-2H3
InChIKeyHLXJMIGFGQYZHS-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.31
Rot. Bonds3

About 4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one

4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one (PubChem CID 167828779) has the molecular formula C16H14Cl2N4O and a molecular weight of 349.22 g/mol. Its IUPAC name is 4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one
PubChem CID167828779
Molecular FormulaC16H14Cl2N4O
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one
SMILESCc1nc(-c2ccc(Cl)c(Cl)c2)n(Cc2ccn(C)c(=O)c2)n1
InChIInChI=1S/C16H14Cl2N4O/c1-10-19-16(12-3-4-13(17)14(18)8-12)22(20-10)9-11-5-6-21(2)15(23)7-11/h3-8H,9H2,1-2H3
InChIKeyHLXJMIGFGQYZHS-UHFFFAOYSA-N
XLogP3.31
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one (CID 167828779) is 4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one is Cc1nc(-c2ccc(Cl)c(Cl)c2)n(Cc2ccn(C)c(=O)c2)n1.
What is the InChIKey of 4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one?
The InChIKey is HLXJMIGFGQYZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O/c1-10-19-16(12-3-4-13(17)14(18)8-12)22(20-10)9-11-5-6-21(2)15(23)7-11/h3-8H,9H2,1-2H3.
What are the key properties of 4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one?
4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one has a molecular weight of 349.22 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dichlorophenyl)-3-methyl-1,2,4-triazol-1-yl]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 167828779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).