5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole

C11H13N3S2 — CID 3362491

IUPAC5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole
SMILESc1ccc(CSCCSc2ncn[nH]2)cc1
InChIInChI=1S/C11H13N3S2/c1-2-4-10(5-3-1)8-15-6-7-16-11-12-9-13-14-11/h1-5,9H,6-8H2,(H,12,13,14)
InChIKeyZIQMDTMFDSPODQ-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.83
Rot. Bonds6

About 5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole

5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole (PubChem CID 3362491) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole
PubChem CID3362491
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole
SMILESc1ccc(CSCCSc2ncn[nH]2)cc1
InChIInChI=1S/C11H13N3S2/c1-2-4-10(5-3-1)8-15-6-7-16-11-12-9-13-14-11/h1-5,9H,6-8H2,(H,12,13,14)
InChIKeyZIQMDTMFDSPODQ-UHFFFAOYSA-N
XLogP2.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole (CID 3362491) is 5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole is c1ccc(CSCCSc2ncn[nH]2)cc1.
What is the InChIKey of 5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole?
The InChIKey is ZIQMDTMFDSPODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-2-4-10(5-3-1)8-15-6-7-16-11-12-9-13-14-11/h1-5,9H,6-8H2,(H,12,13,14).
What are the key properties of 5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole?
5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole has a molecular weight of 251.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylsulfanylethylsulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 3362491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).