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

C5H12Br2N4S — CID 20557978

IUPAC2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide
SMILESBr.Br.NCCSCc1ncn[nH]1
InChIInChI=1S/C5H10N4S.2BrH/c6-1-2-10-3-5-7-4-8-9-5;;/h4H,1-3,6H2,(H,7,8,9);2*1H
InChIKeyRMEYEKQGWZYAFT-UHFFFAOYSA-N
MW320.05 g/mol
LogP1.15
Rot. Bonds4

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

2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide (PubChem CID 20557978) has the molecular formula C5H12Br2N4S and a molecular weight of 320.05 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide
PubChem CID20557978
Molecular FormulaC5H12Br2N4S
Molecular Weight320.05 g/mol
Exact Mass317.91
IUPAC Name2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide
SMILESBr.Br.NCCSCc1ncn[nH]1
InChIInChI=1S/C5H10N4S.2BrH/c6-1-2-10-3-5-7-4-8-9-5;;/h4H,1-3,6H2,(H,7,8,9);2*1H
InChIKeyRMEYEKQGWZYAFT-UHFFFAOYSA-N
XLogP1.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.05
LogP ≤ 51.15
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;dihydrobromide?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide (CID 20557978) is 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide is Br.Br.NCCSCc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide?
The InChIKey is RMEYEKQGWZYAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4S.2BrH/c6-1-2-10-3-5-7-4-8-9-5;;/h4H,1-3,6H2,(H,7,8,9);2*1H.
What are the key properties of 2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide?
2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide has a molecular weight of 320.05 g/mol, XLogP of 1.15, 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;dihydrobromide is sourced from PubChem (CID 20557978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).