4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole

C13H15N3S2 — CID 84593542

IUPAC4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole
SMILESc1ccc(SCCSc2nncn2C2CC2)cc1
InChIInChI=1S/C13H15N3S2/c1-2-4-12(5-3-1)17-8-9-18-13-15-14-10-16(13)11-6-7-11/h1-5,10-11H,6-9H2
InChIKeyBFIFHDHHBPDZIC-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.50
Rot. Bonds6

About 4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole

4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole (PubChem CID 84593542) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole
PubChem CID84593542
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole
SMILESc1ccc(SCCSc2nncn2C2CC2)cc1
InChIInChI=1S/C13H15N3S2/c1-2-4-12(5-3-1)17-8-9-18-13-15-14-10-16(13)11-6-7-11/h1-5,10-11H,6-9H2
InChIKeyBFIFHDHHBPDZIC-UHFFFAOYSA-N
XLogP3.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole (CID 84593542) is 4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole is c1ccc(SCCSc2nncn2C2CC2)cc1.
What is the InChIKey of 4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole?
The InChIKey is BFIFHDHHBPDZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-2-4-12(5-3-1)17-8-9-18-13-15-14-10-16(13)11-6-7-11/h1-5,10-11H,6-9H2.
What are the key properties of 4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole?
4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole has a molecular weight of 277.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 84593542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).