5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole

C8H11N3S — CID 130342880

IUPAC5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole
SMILESC=C/C(=C\SC)c1n[nH]c(C)n1
InChIInChI=1S/C8H11N3S/c1-4-7(5-12-3)8-9-6(2)10-11-8/h4-5H,1H2,2-3H3,(H,9,10,11)/b7-5+
InChIKeyWSCPPYDTWUBPQE-FNORWQNLSA-N
MW181.26 g/mol
LogP2.00
Rot. Bonds3

About 5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole

5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole (PubChem CID 130342880) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole
PubChem CID130342880
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole
SMILESC=C/C(=C\SC)c1n[nH]c(C)n1
InChIInChI=1S/C8H11N3S/c1-4-7(5-12-3)8-9-6(2)10-11-8/h4-5H,1H2,2-3H3,(H,9,10,11)/b7-5+
InChIKeyWSCPPYDTWUBPQE-FNORWQNLSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole (CID 130342880) is 5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole is C=C/C(=C\SC)c1n[nH]c(C)n1.
What is the InChIKey of 5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole?
The InChIKey is WSCPPYDTWUBPQE-FNORWQNLSA-N. The full InChI is InChI=1S/C8H11N3S/c1-4-7(5-12-3)8-9-6(2)10-11-8/h4-5H,1H2,2-3H3,(H,9,10,11)/b7-5+.
What are the key properties of 5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole?
5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole has a molecular weight of 181.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 130342880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).