3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine

C6H11N5S — CID 77110761

IUPAC3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESNCC=CCSc1nncn1N
InChIInChI=1S/C6H11N5S/c7-3-1-2-4-12-6-10-9-5-11(6)8/h1-2,5H,3-4,7-8H2
InChIKeyICRLVZCSMVILAB-UHFFFAOYSA-N
MW185.26 g/mol
LogP-0.40
Rot. Bonds4

About 3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine

3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 77110761) has the molecular formula C6H11N5S and a molecular weight of 185.26 g/mol. Its IUPAC name is 3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID77110761
Molecular FormulaC6H11N5S
Molecular Weight185.26 g/mol
Exact Mass185.07
IUPAC Name3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine
SMILESNCC=CCSc1nncn1N
InChIInChI=1S/C6H11N5S/c7-3-1-2-4-12-6-10-9-5-11(6)8/h1-2,5H,3-4,7-8H2
InChIKeyICRLVZCSMVILAB-UHFFFAOYSA-N
XLogP-0.40
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.26
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine (CID 77110761) is 3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine is NCC=CCSc1nncn1N.
What is the InChIKey of 3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is ICRLVZCSMVILAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5S/c7-3-1-2-4-12-6-10-9-5-11(6)8/h1-2,5H,3-4,7-8H2.
What are the key properties of 3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine?
3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 185.26 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobut-2-enylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 77110761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).