5-cyclopropyl-1-ethyltriazole-4-carbothioamide

C8H12N4S — CID 164663724

IUPAC5-cyclopropyl-1-ethyltriazole-4-carbothioamide
SMILESCCn1nnc(C(N)=S)c1C1CC1
InChIInChI=1S/C8H12N4S/c1-2-12-7(5-3-4-5)6(8(9)13)10-11-12/h5H,2-4H2,1H3,(H2,9,13)
InChIKeyXWXUQVJIRWBMPM-UHFFFAOYSA-N
MW196.28 g/mol
LogP0.81
Rot. Bonds3

About 5-cyclopropyl-1-ethyltriazole-4-carbothioamide

5-cyclopropyl-1-ethyltriazole-4-carbothioamide (PubChem CID 164663724) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 5-cyclopropyl-1-ethyltriazole-4-carbothioamide.

Molecular Properties

Compound Name5-cyclopropyl-1-ethyltriazole-4-carbothioamide
PubChem CID164663724
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name5-cyclopropyl-1-ethyltriazole-4-carbothioamide
SMILESCCn1nnc(C(N)=S)c1C1CC1
InChIInChI=1S/C8H12N4S/c1-2-12-7(5-3-4-5)6(8(9)13)10-11-12/h5H,2-4H2,1H3,(H2,9,13)
InChIKeyXWXUQVJIRWBMPM-UHFFFAOYSA-N
XLogP0.81
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-1-ethyltriazole-4-carbothioamide 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 5-cyclopropyl-1-ethyltriazole-4-carbothioamide?
The IUPAC name of 5-cyclopropyl-1-ethyltriazole-4-carbothioamide (CID 164663724) is 5-cyclopropyl-1-ethyltriazole-4-carbothioamide.
What is the SMILES notation for 5-cyclopropyl-1-ethyltriazole-4-carbothioamide?
The canonical SMILES for 5-cyclopropyl-1-ethyltriazole-4-carbothioamide is CCn1nnc(C(N)=S)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-ethyltriazole-4-carbothioamide?
The InChIKey is XWXUQVJIRWBMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c1-2-12-7(5-3-4-5)6(8(9)13)10-11-12/h5H,2-4H2,1H3,(H2,9,13).
What are the key properties of 5-cyclopropyl-1-ethyltriazole-4-carbothioamide?
5-cyclopropyl-1-ethyltriazole-4-carbothioamide has a molecular weight of 196.28 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-ethyltriazole-4-carbothioamide is sourced from PubChem (CID 164663724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).