3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole

C7H13N3S — CID 149243213

IUPAC3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole
SMILESCSc1nc(C)nn1C(C)C
InChIInChI=1S/C7H13N3S/c1-5(2)10-7(11-4)8-6(3)9-10/h5H,1-4H3
InChIKeyXMPLCXMCJBOXDC-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.89
Rot. Bonds2

About 3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole

3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole (PubChem CID 149243213) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole
PubChem CID149243213
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole
SMILESCSc1nc(C)nn1C(C)C
InChIInChI=1S/C7H13N3S/c1-5(2)10-7(11-4)8-6(3)9-10/h5H,1-4H3
InChIKeyXMPLCXMCJBOXDC-UHFFFAOYSA-N
XLogP1.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole 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 3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole (CID 149243213) is 3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole is CSc1nc(C)nn1C(C)C.
What is the InChIKey of 3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole?
The InChIKey is XMPLCXMCJBOXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-5(2)10-7(11-4)8-6(3)9-10/h5H,1-4H3.
What are the key properties of 3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole?
3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole has a molecular weight of 171.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfanyl-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 149243213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).