3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole

C14H17N3S — CID 84603303

IUPAC3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(Cc2ccccc2)n1CC
InChIInChI=1S/C14H17N3S/c1-3-10-18-14-16-15-13(17(14)4-2)11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3
InChIKeyQSNFUCIZKMQTEA-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.17
Rot. Bonds6

About 3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole

3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 84603303) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID84603303
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(Cc2ccccc2)n1CC
InChIInChI=1S/C14H17N3S/c1-3-10-18-14-16-15-13(17(14)4-2)11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3
InChIKeyQSNFUCIZKMQTEA-UHFFFAOYSA-N
XLogP3.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.17
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

(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl-trimethylsilane
CID 56570814
3-benzyl-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 3115029
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 84603316
3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 1005737
3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 112776985
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-propyl-1,3,4-oxadiazole
CID 8707833
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943
3-benzyl-4-propyl-5-propylsulfanyl-1,2,4-triazole
CID 126108779
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7681670
3-benzylsulfanyl-4-ethyl-5-propyl-1,2,4-triazole
CID 8708190
1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 7681794

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 84603303) is 3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(Cc2ccccc2)n1CC.
What is the InChIKey of 3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is QSNFUCIZKMQTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-3-10-18-14-16-15-13(17(14)4-2)11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3.
What are the key properties of 3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 259.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-ethyl-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 84603303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).