3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C13H23N3S — CID 113300148

IUPAC3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2CCCCCCC2)n[nH]c1=S
InChIInChI=1S/C13H23N3S/c1-10(2)16-12(14-15-13(16)17)11-8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3,(H,15,17)
InChIKeyYOEWPVJEQBWQCS-UHFFFAOYSA-N
MW253.41 g/mol
LogP4.35
Rot. Bonds2

About 3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 113300148) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID113300148
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2CCCCCCC2)n[nH]c1=S
InChIInChI=1S/C13H23N3S/c1-10(2)16-12(14-15-13(16)17)11-8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3,(H,15,17)
InChIKeyYOEWPVJEQBWQCS-UHFFFAOYSA-N
XLogP4.35
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cycloheptyl-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389396
4-propan-2-yl-3-(thian-2-yl)-1H-1,2,4-triazole-5-thione
CID 115390137
[(3S)-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 95908880
3-[cycloheptyl(methyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43645371
4-amino-3-cyclopentyl-1H-1,2,4-triazole-5-thione
CID 15519784
2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N,N-dimethylpropanamide
CID 61467826
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
4-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 115390103
3-(2-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43424254
3-cyclohexyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2060442
3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione
CID 64574533
3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72689625

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 113300148) is 3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(C2CCCCCCC2)n[nH]c1=S.
What is the InChIKey of 3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is YOEWPVJEQBWQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-10(2)16-12(14-15-13(16)17)11-8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3,(H,15,17).
What are the key properties of 3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 253.41 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).