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

C16H14Cl2N4OS — CID 2766617

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCSc1nnc(-c2cccn(Cc3ccc(Cl)c(Cl)c3)c2=O)n1C
InChIInChI=1S/C16H14Cl2N4OS/c1-21-14(19-20-16(21)24-2)11-4-3-7-22(15(11)23)9-10-5-6-12(17)13(18)8-10/h3-8H,9H2,1-2H3
InChIKeyDMRZYPYPFLUAOM-UHFFFAOYSA-N
MW381.29 g/mol
LogP3.72
Rot. Bonds4

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

1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 2766617) has the molecular formula C16H14Cl2N4OS and a molecular weight of 381.29 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID2766617
Molecular FormulaC16H14Cl2N4OS
Molecular Weight381.29 g/mol
Exact Mass380.03
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCSc1nnc(-c2cccn(Cc3ccc(Cl)c(Cl)c3)c2=O)n1C
InChIInChI=1S/C16H14Cl2N4OS/c1-21-14(19-20-16(21)24-2)11-4-3-7-22(15(11)23)9-10-5-6-12(17)13(18)8-10/h3-8H,9H2,1-2H3
InChIKeyDMRZYPYPFLUAOM-UHFFFAOYSA-N
XLogP3.72
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one (CID 2766617) is 1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one is CSc1nnc(-c2cccn(Cc3ccc(Cl)c(Cl)c3)c2=O)n1C.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is DMRZYPYPFLUAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4OS/c1-21-14(19-20-16(21)24-2)11-4-3-7-22(15(11)23)9-10-5-6-12(17)13(18)8-10/h3-8H,9H2,1-2H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one?
1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 381.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 2766617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).