2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide

C5H12Br2N4S — CID 71779181

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide
SMILESBr.Br.Cn1cnnc1SCCN
InChIInChI=1S/C5H10N4S.2BrH/c1-9-4-7-8-5(9)10-3-2-6;;/h4H,2-3,6H2,1H3;2*1H
InChIKeyMQEATVJMRLQQJU-UHFFFAOYSA-N
MW320.05 g/mol
LogP1.02
Rot. Bonds3

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide (PubChem CID 71779181) has the molecular formula C5H12Br2N4S and a molecular weight of 320.05 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide
PubChem CID71779181
Molecular FormulaC5H12Br2N4S
Molecular Weight320.05 g/mol
Exact Mass317.91
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide
SMILESBr.Br.Cn1cnnc1SCCN
InChIInChI=1S/C5H10N4S.2BrH/c1-9-4-7-8-5(9)10-3-2-6;;/h4H,2-3,6H2,1H3;2*1H
InChIKeyMQEATVJMRLQQJU-UHFFFAOYSA-N
XLogP1.02
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.05
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide 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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide (CID 71779181) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide is Br.Br.Cn1cnnc1SCCN.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide?
The InChIKey is MQEATVJMRLQQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4S.2BrH/c1-9-4-7-8-5(9)10-3-2-6;;/h4H,2-3,6H2,1H3;2*1H.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide has a molecular weight of 320.05 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine;dihydrobromide is sourced from PubChem (CID 71779181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).