1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one

C13H18N4OS — CID 82527121

IUPAC1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCCCn1c(-c2cccn(C(C)C)c2=O)n[nH]c1=S
InChIInChI=1S/C13H18N4OS/c1-4-7-17-11(14-15-13(17)19)10-6-5-8-16(9(2)3)12(10)18/h5-6,8-9H,4,7H2,1-3H3,(H,15,19)
InChIKeyNHBMYBNJJCEZFY-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.76
Rot. Bonds4

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

1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 82527121) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID82527121
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCCCn1c(-c2cccn(C(C)C)c2=O)n[nH]c1=S
InChIInChI=1S/C13H18N4OS/c1-4-7-17-11(14-15-13(17)19)10-6-5-8-16(9(2)3)12(10)18/h5-6,8-9H,4,7H2,1-3H3,(H,15,19)
InChIKeyNHBMYBNJJCEZFY-UHFFFAOYSA-N
XLogP2.76
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.76
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-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (CID 82527121) is 1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is CCCn1c(-c2cccn(C(C)C)c2=O)n[nH]c1=S.
What is the InChIKey of 1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is NHBMYBNJJCEZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-4-7-17-11(14-15-13(17)19)10-6-5-8-16(9(2)3)12(10)18/h5-6,8-9H,4,7H2,1-3H3,(H,15,19).
What are the key properties of 1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 278.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 82527121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).