2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine

C6H12N4S — CID 130591865

IUPAC2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine
SMILESCn1ncc(CSCCN)n1
InChIInChI=1S/C6H12N4S/c1-10-8-4-6(9-10)5-11-3-2-7/h4H,2-3,5,7H2,1H3
InChIKeySACZLAHVNBTFBH-UHFFFAOYSA-N
MW172.26 g/mol
LogP0.01
Rot. Bonds4

About 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine

2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine (PubChem CID 130591865) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine
PubChem CID130591865
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine
SMILESCn1ncc(CSCCN)n1
InChIInChI=1S/C6H12N4S/c1-10-8-4-6(9-10)5-11-3-2-7/h4H,2-3,5,7H2,1H3
InChIKeySACZLAHVNBTFBH-UHFFFAOYSA-N
XLogP0.01
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine (CID 130591865) is 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine is Cn1ncc(CSCCN)n1.
What is the InChIKey of 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine?
The InChIKey is SACZLAHVNBTFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-10-8-4-6(9-10)5-11-3-2-7/h4H,2-3,5,7H2,1H3.
What are the key properties of 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine?
2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine has a molecular weight of 172.26 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyltriazol-4-yl)methylsulfanyl]ethanamine is sourced from PubChem (CID 130591865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).