3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione

C11H15N3S — CID 115390269

IUPAC3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC3CC3C2)n1C1CC1
InChIInChI=1S/C11H15N3S/c15-11-13-12-10(14(11)9-1-2-9)8-4-6-3-7(6)5-8/h6-9H,1-5H2,(H,13,15)
InChIKeyGPTDCHCODZCSOC-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.79
Rot. Bonds2

About 3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione

3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 115390269) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID115390269
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC3CC3C2)n1C1CC1
InChIInChI=1S/C11H15N3S/c15-11-13-12-10(14(11)9-1-2-9)8-4-6-3-7(6)5-8/h6-9H,1-5H2,(H,13,15)
InChIKeyGPTDCHCODZCSOC-UHFFFAOYSA-N
XLogP2.79
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione
CID 4962443
4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115390396
4-cyclopropyl-3-(5-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione
CID 114826044
4-cyclopentyl-3-(oxetan-3-yl)-1H-1,2,4-triazole-5-thione
CID 165462872
4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 10397235
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclopropyl-3-methoxy-1H-1,2,4-triazole-5-thione
CID 115390265
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 97104768
tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 99808947
tert-butyl 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 91642978
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
[(3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-ethylcyclopentyl)methanone
CID 99581769

Frequently Asked Questions

What is the IUPAC name of 3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 115390269) is 3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC3CC3C2)n1C1CC1.
What is the InChIKey of 3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GPTDCHCODZCSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c15-11-13-12-10(14(11)9-1-2-9)8-4-6-3-7(6)5-8/h6-9H,1-5H2,(H,13,15).
What are the key properties of 3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 221.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).