2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine

C8H17N5S2 — CID 12923411

IUPAC2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine
SMILESNCCSCc1n[nH]c(CSCCN)n1
InChIInChI=1S/C8H17N5S2/c9-1-3-14-5-7-11-8(13-12-7)6-15-4-2-10/h1-6,9-10H2,(H,11,12,13)
InChIKeyYBCFGJPKJXZOBM-UHFFFAOYSA-N
MW247.39 g/mol
LogP0.19
Rot. Bonds8

About 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine

2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine (PubChem CID 12923411) has the molecular formula C8H17N5S2 and a molecular weight of 247.39 g/mol. Its IUPAC name is 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine
PubChem CID12923411
Molecular FormulaC8H17N5S2
Molecular Weight247.39 g/mol
Exact Mass247.09
IUPAC Name2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine
SMILESNCCSCc1n[nH]c(CSCCN)n1
InChIInChI=1S/C8H17N5S2/c9-1-3-14-5-7-11-8(13-12-7)6-15-4-2-10/h1-6,9-10H2,(H,11,12,13)
InChIKeyYBCFGJPKJXZOBM-UHFFFAOYSA-N
XLogP0.19
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine (CID 12923411) is 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine is NCCSCc1n[nH]c(CSCCN)n1.
What is the InChIKey of 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine?
The InChIKey is YBCFGJPKJXZOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5S2/c9-1-3-14-5-7-11-8(13-12-7)6-15-4-2-10/h1-6,9-10H2,(H,11,12,13).
What are the key properties of 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine?
2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine has a molecular weight of 247.39 g/mol, XLogP of 0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 12923411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).