N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C9H9N5OS — CID 118712450

IUPACN-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCC(=O)Nn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C9H9N5OS/c1-6(15)13-14-8(11-12-9(14)16)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,16)(H,13,15)
InChIKeyIZZJRINCEYUABI-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.09
Rot. Bonds2

About N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 118712450) has the molecular formula C9H9N5OS and a molecular weight of 235.27 g/mol. Its IUPAC name is N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID118712450
Molecular FormulaC9H9N5OS
Molecular Weight235.27 g/mol
Exact Mass235.05
IUPAC NameN-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCC(=O)Nn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C9H9N5OS/c1-6(15)13-14-8(11-12-9(14)16)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,16)(H,13,15)
InChIKeyIZZJRINCEYUABI-UHFFFAOYSA-N
XLogP1.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
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 N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 118712450) is N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CC(=O)Nn1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is IZZJRINCEYUABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS/c1-6(15)13-14-8(11-12-9(14)16)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,16)(H,13,15).
What are the key properties of N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 235.27 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 118712450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).