5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine

C6H10N4S — CID 15578938

IUPAC5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine
SMILESC=CCn1nc(N)nc1SC
InChIInChI=1S/C6H10N4S/c1-3-4-10-6(11-2)8-5(7)9-10/h3H,1,4H2,2H3,(H2,7,9)
InChIKeyAIHXVOVJJVPAGU-UHFFFAOYSA-N
MW170.24 g/mol
LogP0.77
Rot. Bonds3

About 5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine

5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine (PubChem CID 15578938) has the molecular formula C6H10N4S and a molecular weight of 170.24 g/mol. Its IUPAC name is 5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine
PubChem CID15578938
Molecular FormulaC6H10N4S
Molecular Weight170.24 g/mol
Exact Mass170.06
IUPAC Name5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine
SMILESC=CCn1nc(N)nc1SC
InChIInChI=1S/C6H10N4S/c1-3-4-10-6(11-2)8-5(7)9-10/h3H,1,4H2,2H3,(H2,7,9)
InChIKeyAIHXVOVJJVPAGU-UHFFFAOYSA-N
XLogP0.77
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine (CID 15578938) is 5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine is C=CCn1nc(N)nc1SC.
What is the InChIKey of 5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine?
The InChIKey is AIHXVOVJJVPAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4S/c1-3-4-10-6(11-2)8-5(7)9-10/h3H,1,4H2,2H3,(H2,7,9).
What are the key properties of 5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine?
5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine has a molecular weight of 170.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 15578938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).