1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one

C16H16N4OS — CID 1476989

IUPAC1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCCn1c(-c2cccn(Cc3ccccc3)c2=O)n[nH]c1=S
InChIInChI=1S/C16H16N4OS/c1-2-20-14(17-18-16(20)22)13-9-6-10-19(15(13)21)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,18,22)
InChIKeyJQFVCTHLTWZLJL-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.84
Rot. Bonds4

About 1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one

1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 1476989) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID1476989
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCCn1c(-c2cccn(Cc3ccccc3)c2=O)n[nH]c1=S
InChIInChI=1S/C16H16N4OS/c1-2-20-14(17-18-16(20)22)13-9-6-10-19(15(13)21)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,18,22)
InChIKeyJQFVCTHLTWZLJL-UHFFFAOYSA-N
XLogP2.84
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.84
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-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (CID 1476989) is 1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is CCn1c(-c2cccn(Cc3ccccc3)c2=O)n[nH]c1=S.
What is the InChIKey of 1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is JQFVCTHLTWZLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-2-20-14(17-18-16(20)22)13-9-6-10-19(15(13)21)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,18,22).
What are the key properties of 1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 312.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 1476989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).