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

C18H16Cl2N4OS — CID 2766647

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one
SMILESC=CCn1c(SC)nnc1-c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C18H16Cl2N4OS/c1-3-8-24-16(21-22-18(24)26-2)13-5-4-9-23(17(13)25)11-12-6-7-14(19)15(20)10-12/h3-7,9-10H,1,8,11H2,2H3
InChIKeyZRPFRQRZFASVEU-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.37
Rot. Bonds6

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

1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 2766647) has the molecular formula C18H16Cl2N4OS and a molecular weight of 407.33 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID2766647
Molecular FormulaC18H16Cl2N4OS
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one
SMILESC=CCn1c(SC)nnc1-c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C18H16Cl2N4OS/c1-3-8-24-16(21-22-18(24)26-2)13-5-4-9-23(17(13)25)11-12-6-7-14(19)15(20)10-12/h3-7,9-10H,1,8,11H2,2H3
InChIKeyZRPFRQRZFASVEU-UHFFFAOYSA-N
XLogP4.37
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one (CID 2766647) is 1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one is C=CCn1c(SC)nnc1-c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is ZRPFRQRZFASVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS/c1-3-8-24-16(21-22-18(24)26-2)13-5-4-9-23(17(13)25)11-12-6-7-14(19)15(20)10-12/h3-7,9-10H,1,8,11H2,2H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one?
1-[(3,4-dichlorophenyl)methyl]-3-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 407.33 g/mol, XLogP of 4.37, 6 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-(5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 2766647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).