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

C8H20Br3N5S2 — CID 20557934

IUPAC2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine;trihydrobromide
SMILESBr.Br.Br.NCCSCc1n[nH]c(CSCCN)n1
InChIInChI=1S/C8H17N5S2.3BrH/c9-1-3-14-5-7-11-8(13-12-7)6-15-4-2-10;;;/h1-6,9-10H2,(H,11,12,13);3*1H
InChIKeyVCVVDALUMPGHCF-UHFFFAOYSA-N
MW490.13 g/mol
LogP1.92
Rot. Bonds8

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

2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine;trihydrobromide (PubChem CID 20557934) has the molecular formula C8H20Br3N5S2 and a molecular weight of 490.13 g/mol. Its IUPAC name is 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine;trihydrobromide.

Molecular Properties

Compound Name2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine;trihydrobromide
PubChem CID20557934
Molecular FormulaC8H20Br3N5S2
Molecular Weight490.13 g/mol
Exact Mass486.87
IUPAC Name2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine;trihydrobromide
SMILESBr.Br.Br.NCCSCc1n[nH]c(CSCCN)n1
InChIInChI=1S/C8H17N5S2.3BrH/c9-1-3-14-5-7-11-8(13-12-7)6-15-4-2-10;;;/h1-6,9-10H2,(H,11,12,13);3*1H
InChIKeyVCVVDALUMPGHCF-UHFFFAOYSA-N
XLogP1.92
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.13
LogP ≤ 51.92
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;trihydrobromide?
The IUPAC name of 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine;trihydrobromide (CID 20557934) is 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine;trihydrobromide.
What is the SMILES notation for 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine;trihydrobromide?
The canonical SMILES for 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine;trihydrobromide is Br.Br.Br.NCCSCc1n[nH]c(CSCCN)n1.
What is the InChIKey of 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine;trihydrobromide?
The InChIKey is VCVVDALUMPGHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5S2.3BrH/c9-1-3-14-5-7-11-8(13-12-7)6-15-4-2-10;;;/h1-6,9-10H2,(H,11,12,13);3*1H.
What are the key properties of 2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine;trihydrobromide?
2-[[3-(2-aminoethylsulfanylmethyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethanamine;trihydrobromide has a molecular weight of 490.13 g/mol, XLogP of 1.92, 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;trihydrobromide is sourced from PubChem (CID 20557934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).