3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione

C14H22N4S — CID 43645610

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCCC3CCCCC32)n1C1CC1
InChIInChI=1S/C14H22N4S/c19-14-16-15-13(18(14)11-7-8-11)17-9-3-5-10-4-1-2-6-12(10)17/h10-12H,1-9H2,(H,16,19)
InChIKeyCFFFZXDGTYOLRN-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.43
Rot. Bonds2

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645610) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID43645610
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(N2CCCC3CCCCC32)n1C1CC1
InChIInChI=1S/C14H22N4S/c19-14-16-15-13(18(14)11-7-8-11)17-9-3-5-10-4-1-2-6-12(10)17/h10-12H,1-9H2,(H,16,19)
InChIKeyCFFFZXDGTYOLRN-UHFFFAOYSA-N
XLogP3.43
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 43645610) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(N2CCCC3CCCCC32)n1C1CC1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CFFFZXDGTYOLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c19-14-16-15-13(18(14)11-7-8-11)17-9-3-5-10-4-1-2-6-12(10)17/h10-12H,1-9H2,(H,16,19).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 278.42 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).