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

C16H14Cl2N4OS — CID 2764891

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCCn1c(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n[nH]c1=S
InChIInChI=1S/C16H14Cl2N4OS/c1-2-22-14(19-20-16(22)24)12-4-3-7-21(15(12)23)9-10-5-6-11(17)8-13(10)18/h3-8H,2,9H2,1H3,(H,20,24)
InChIKeyNUVZPJGYCAGLNY-UHFFFAOYSA-N
MW381.29 g/mol
LogP4.14
Rot. Bonds4

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

1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 2764891) has the molecular formula C16H14Cl2N4OS and a molecular weight of 381.29 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID2764891
Molecular FormulaC16H14Cl2N4OS
Molecular Weight381.29 g/mol
Exact Mass380.03
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCCn1c(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n[nH]c1=S
InChIInChI=1S/C16H14Cl2N4OS/c1-2-22-14(19-20-16(22)24)12-4-3-7-21(15(12)23)9-10-5-6-11(17)8-13(10)18/h3-8H,2,9H2,1H3,(H,20,24)
InChIKeyNUVZPJGYCAGLNY-UHFFFAOYSA-N
XLogP4.14
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (CID 2764891) is 1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is CCn1c(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n[nH]c1=S.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is NUVZPJGYCAGLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4OS/c1-2-22-14(19-20-16(22)24)12-4-3-7-21(15(12)23)9-10-5-6-11(17)8-13(10)18/h3-8H,2,9H2,1H3,(H,20,24).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 381.29 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 2764891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).