1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one

C7H11N3OS — CID 167705749

IUPAC1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one
SMILESCn1cc(C(=O)CCCS)nn1
InChIInChI=1S/C7H11N3OS/c1-10-5-6(8-9-10)7(11)3-2-4-12/h5,12H,2-4H2,1H3
InChIKeyZBPACYOHPLIZLT-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.71
Rot. Bonds4

About 1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one

1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one (PubChem CID 167705749) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one
PubChem CID167705749
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one
SMILESCn1cc(C(=O)CCCS)nn1
InChIInChI=1S/C7H11N3OS/c1-10-5-6(8-9-10)7(11)3-2-4-12/h5,12H,2-4H2,1H3
InChIKeyZBPACYOHPLIZLT-UHFFFAOYSA-N
XLogP0.71
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one 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 1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one?
The IUPAC name of 1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one (CID 167705749) is 1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one.
What is the SMILES notation for 1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one?
The canonical SMILES for 1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one is Cn1cc(C(=O)CCCS)nn1.
What is the InChIKey of 1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one?
The InChIKey is ZBPACYOHPLIZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-10-5-6(8-9-10)7(11)3-2-4-12/h5,12H,2-4H2,1H3.
What are the key properties of 1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one?
1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one has a molecular weight of 185.25 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyltriazol-4-yl)-4-sulfanylbutan-1-one is sourced from PubChem (CID 167705749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).