N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide

C10H16N4O2S — CID 98955948

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide
SMILESCCOCC(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C10H16N4O2S/c1-2-16-6-9(15)11-5-8-12-13-10(17)14(8)7-3-4-7/h7H,2-6H2,1H3,(H,11,15)(H,13,17)
InChIKeyQHHRXPKLBJWDRB-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.93
Rot. Bonds6

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide (PubChem CID 98955948) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide
PubChem CID98955948
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide
SMILESCCOCC(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C10H16N4O2S/c1-2-16-6-9(15)11-5-8-12-13-10(17)14(8)7-3-4-7/h7H,2-6H2,1H3,(H,11,15)(H,13,17)
InChIKeyQHHRXPKLBJWDRB-UHFFFAOYSA-N
XLogP0.93
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide (CID 98955948) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide is CCOCC(=O)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide?
The InChIKey is QHHRXPKLBJWDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-2-16-6-9(15)11-5-8-12-13-10(17)14(8)7-3-4-7/h7H,2-6H2,1H3,(H,11,15)(H,13,17).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide has a molecular weight of 256.33 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-ethoxyacetamide is sourced from PubChem (CID 98955948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).