5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole

C9H13N3S — CID 67425384

IUPAC5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nc(C)n(CC=C)n1
InChIInChI=1S/C9H13N3S/c1-4-6-12-8(3)10-9(11-12)13-7-5-2/h4-5H,1-2,6-7H2,3H3
InChIKeyZOWBFJMNJMMEBZ-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.05
Rot. Bonds5

About 5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole

5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 67425384) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID67425384
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nc(C)n(CC=C)n1
InChIInChI=1S/C9H13N3S/c1-4-6-12-8(3)10-9(11-12)13-7-5-2/h4-5H,1-2,6-7H2,3H3
InChIKeyZOWBFJMNJMMEBZ-UHFFFAOYSA-N
XLogP2.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 51111566
5-methylsulfanyl-1-prop-2-enyl-1,2,4-triazol-3-amine
CID 15578938
3,5-dimethyl-1-prop-2-enylpyrazole
CID 25930
1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134064689
3-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 134065191
3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17136406
8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 2768975
2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 134064809
2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 134064396
3-(2-chloroprop-2-enylsulfanyl)-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096172
1-prop-2-enylpyrazole-3,5-diamine
CID 175870952
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole (CID 67425384) is 5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nc(C)n(CC=C)n1.
What is the InChIKey of 5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is ZOWBFJMNJMMEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-4-6-12-8(3)10-9(11-12)13-7-5-2/h4-5H,1-2,6-7H2,3H3.
What are the key properties of 5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole?
5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 195.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-prop-2-enyl-3-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 67425384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).