5-ethylsulfanyl-1-prop-2-enyltriazole

C7H11N3S — CID 12502190

IUPAC5-ethylsulfanyl-1-prop-2-enyltriazole
SMILESC=CCn1nncc1SCC
InChIInChI=1S/C7H11N3S/c1-3-5-10-7(11-4-2)6-8-9-10/h3,6H,1,4-5H2,2H3
InChIKeyWLYRUOJQZRJKRW-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.58
Rot. Bonds4

About 5-ethylsulfanyl-1-prop-2-enyltriazole

5-ethylsulfanyl-1-prop-2-enyltriazole (PubChem CID 12502190) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 5-ethylsulfanyl-1-prop-2-enyltriazole.

Molecular Properties

Compound Name5-ethylsulfanyl-1-prop-2-enyltriazole
PubChem CID12502190
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name5-ethylsulfanyl-1-prop-2-enyltriazole
SMILESC=CCn1nncc1SCC
InChIInChI=1S/C7H11N3S/c1-3-5-10-7(11-4-2)6-8-9-10/h3,6H,1,4-5H2,2H3
InChIKeyWLYRUOJQZRJKRW-UHFFFAOYSA-N
XLogP1.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.58
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

1H-1,2,3-Triazole, 1-methyl-5-methylthio-
CID 141989
5-Ethylsulfanyl-1-methyltriazole
CID 12502187
1-Butyl-5-methylsulfanyltriazole
CID 21395392
1-Ethyl-5-methylsulfanyltriazole
CID 21395422
1-Ethyl-5-ethylsulfanyltriazole
CID 12502188
5-Methylsulfanyl-1-prop-2-enyltriazole
CID 12502189
5-Methylsulfanyl-1-propyltriazole
CID 21395373
5-Methylsulfanyl-1-propan-2-yltriazole
CID 21395377
1-(2-Methylpropyl)-5-methylsulfanyltriazole
CID 21395397
1-Methyl-4-propylsulfanyltriazole
CID 54146010
4-Ethylsulfanyl-1-methyltriazole
CID 54320615
1-Methyl-5-propylsulfanyltriazole
CID 91347796

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-1-prop-2-enyltriazole?
The IUPAC name of 5-ethylsulfanyl-1-prop-2-enyltriazole (CID 12502190) is 5-ethylsulfanyl-1-prop-2-enyltriazole.
What is the SMILES notation for 5-ethylsulfanyl-1-prop-2-enyltriazole?
The canonical SMILES for 5-ethylsulfanyl-1-prop-2-enyltriazole is C=CCn1nncc1SCC.
What is the InChIKey of 5-ethylsulfanyl-1-prop-2-enyltriazole?
The InChIKey is WLYRUOJQZRJKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c1-3-5-10-7(11-4-2)6-8-9-10/h3,6H,1,4-5H2,2H3.
What are the key properties of 5-ethylsulfanyl-1-prop-2-enyltriazole?
5-ethylsulfanyl-1-prop-2-enyltriazole has a molecular weight of 169.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-1-prop-2-enyltriazole is sourced from PubChem (CID 12502190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).