2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine

C5H10N4S — CID 12788955

IUPAC2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine
SMILESNCCSCc1ncn[nH]1
InChIInChI=1S/C5H10N4S/c6-1-2-10-3-5-7-4-8-9-5/h4H,1-3,6H2,(H,7,8,9)
InChIKeyBUTQLNVJGRJSAE-UHFFFAOYSA-N
MW158.23 g/mol
LogP-0.00
Rot. Bonds4

About 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine

2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine (PubChem CID 12788955) has the molecular formula C5H10N4S and a molecular weight of 158.23 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine
PubChem CID12788955
Molecular FormulaC5H10N4S
Molecular Weight158.23 g/mol
Exact Mass158.06
IUPAC Name2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine
SMILESNCCSCc1ncn[nH]1
InChIInChI=1S/C5H10N4S/c6-1-2-10-3-5-7-4-8-9-5/h4H,1-3,6H2,(H,7,8,9)
InChIKeyBUTQLNVJGRJSAE-UHFFFAOYSA-N
XLogP-0.00
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine (CID 12788955) is 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine is NCCSCc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine?
The InChIKey is BUTQLNVJGRJSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4S/c6-1-2-10-3-5-7-4-8-9-5/h4H,1-3,6H2,(H,7,8,9).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine?
2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine has a molecular weight of 158.23 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine is sourced from PubChem (CID 12788955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).