2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol

C7H13N3OS — CID 106159479

IUPAC2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol
SMILESCSC(CO)C(C)n1cnnc1
InChIInChI=1S/C7H13N3OS/c1-6(7(3-11)12-2)10-4-8-9-5-10/h4-7,11H,3H2,1-2H3
InChIKeyIWHSCMFFNRAZGK-UHFFFAOYSA-N
MW187.27 g/mol
LogP0.56
Rot. Bonds4

About 2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol

2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol (PubChem CID 106159479) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol
PubChem CID106159479
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol
SMILESCSC(CO)C(C)n1cnnc1
InChIInChI=1S/C7H13N3OS/c1-6(7(3-11)12-2)10-4-8-9-5-10/h4-7,11H,3H2,1-2H3
InChIKeyIWHSCMFFNRAZGK-UHFFFAOYSA-N
XLogP0.56
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol 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 2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol (CID 106159479) is 2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol is CSC(CO)C(C)n1cnnc1.
What is the InChIKey of 2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol?
The InChIKey is IWHSCMFFNRAZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-6(7(3-11)12-2)10-4-8-9-5-10/h4-7,11H,3H2,1-2H3.
What are the key properties of 2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol?
2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol has a molecular weight of 187.27 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(1,2,4-triazol-4-yl)butan-1-ol is sourced from PubChem (CID 106159479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).