3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione

C14H16BrN3S — CID 807769

IUPAC3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Br)c2)n1C1CCCCC1
InChIInChI=1S/C14H16BrN3S/c15-11-6-4-5-10(9-11)13-16-17-14(19)18(13)12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8H2,(H,17,19)
InChIKeyNRGZENXMIHETMC-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.88
Rot. Bonds2

About 3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione

3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 807769) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID807769
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccc(Br)c2)n1C1CCCCC1
InChIInChI=1S/C14H16BrN3S/c15-11-6-4-5-10(9-11)13-16-17-14(19)18(13)12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8H2,(H,17,19)
InChIKeyNRGZENXMIHETMC-UHFFFAOYSA-N
XLogP4.88
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 807769) is 3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccc(Br)c2)n1C1CCCCC1.
What is the InChIKey of 3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NRGZENXMIHETMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c15-11-6-4-5-10(9-11)13-16-17-14(19)18(13)12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8H2,(H,17,19).
What are the key properties of 3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 338.27 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 807769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).