1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one

C16H16N4OS — CID 1477027

IUPAC1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCSc1nnc(-c2cccn(Cc3ccccc3)c2=O)n1C
InChIInChI=1S/C16H16N4OS/c1-19-14(17-18-16(19)22-2)13-9-6-10-20(15(13)21)11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3
InChIKeyMYXYDJOATOQKQI-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.41
Rot. Bonds4

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

1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 1477027) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID1477027
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCSc1nnc(-c2cccn(Cc3ccccc3)c2=O)n1C
InChIInChI=1S/C16H16N4OS/c1-19-14(17-18-16(19)22-2)13-9-6-10-20(15(13)21)11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3
InChIKeyMYXYDJOATOQKQI-UHFFFAOYSA-N
XLogP2.41
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859789
1-benzyl-2-methylsulfanylpyrrole
CID 15638991
1-[(3-chlorophenyl)methyl]-3-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)pyridin-2-one
CID 2766582
5-benzyl-3-ethyl-2-methylsulfanylimidazo[4,5-c]pyridin-4-one
CID 67561559
2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 30859736
1-benzyl-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 2764919
N-(1,3-benzothiazol-2-yl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859738
N-(5-chloro-2-methoxyphenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859794
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3929341
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1241890
1-[(3-chlorophenyl)methyl]-3-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 1473302

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one (CID 1477027) is 1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one is CSc1nnc(-c2cccn(Cc3ccccc3)c2=O)n1C.
What is the InChIKey of 1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is MYXYDJOATOQKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-19-14(17-18-16(19)22-2)13-9-6-10-20(15(13)21)11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3.
What are the key properties of 1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one?
1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 312.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 1477027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).