3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine

C11H22N4S — CID 16767696

IUPAC3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine
SMILESCSc1nnc(CCCN)n1CCC(C)C
InChIInChI=1S/C11H22N4S/c1-9(2)6-8-15-10(5-4-7-12)13-14-11(15)16-3/h9H,4-8,12H2,1-3H3
InChIKeyDKQKCBNBQNTWIQ-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.94
Rot. Bonds7

About 3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine

3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 16767696) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID16767696
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Name3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine
SMILESCSc1nnc(CCCN)n1CCC(C)C
InChIInChI=1S/C11H22N4S/c1-9(2)6-8-15-10(5-4-7-12)13-14-11(15)16-3/h9H,4-8,12H2,1-3H3
InChIKeyDKQKCBNBQNTWIQ-UHFFFAOYSA-N
XLogP1.94
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine 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-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine (CID 16767696) is 3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine is CSc1nnc(CCCN)n1CCC(C)C.
What is the InChIKey of 3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is DKQKCBNBQNTWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-9(2)6-8-15-10(5-4-7-12)13-14-11(15)16-3/h9H,4-8,12H2,1-3H3.
What are the key properties of 3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine?
3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 242.39 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbutyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 16767696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).