3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine

C14H18N4S2 — CID 71562931

IUPAC3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SSC2CCCCC2)nnc1-c1ccccc1
InChIInChI=1S/C14H18N4S2/c15-18-13(11-7-3-1-4-8-11)16-17-14(18)20-19-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10,15H2
InChIKeyTXEAUHIEXKQBEH-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.73
Rot. Bonds4

About 3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine

3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine (PubChem CID 71562931) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine
PubChem CID71562931
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Name3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SSC2CCCCC2)nnc1-c1ccccc1
InChIInChI=1S/C14H18N4S2/c15-18-13(11-7-3-1-4-8-11)16-17-14(18)20-19-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10,15H2
InChIKeyTXEAUHIEXKQBEH-UHFFFAOYSA-N
XLogP3.73
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine (CID 71562931) is 3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine is Nn1c(SSC2CCCCC2)nnc1-c1ccccc1.
What is the InChIKey of 3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine?
The InChIKey is TXEAUHIEXKQBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c15-18-13(11-7-3-1-4-8-11)16-17-14(18)20-19-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10,15H2.
What are the key properties of 3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine?
3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine has a molecular weight of 306.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexyldisulfanyl)-5-phenyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 71562931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).