2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione

C19H25ClN4S — CID 11925316

IUPAC2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2Cl)nn(CN2CCC[C@H]3CCCC[C@@H]32)c1=S
InChIInChI=1S/C19H25ClN4S/c1-22-18(15-9-3-4-10-16(15)20)21-24(19(22)25)13-23-12-6-8-14-7-2-5-11-17(14)23/h3-4,9-10,14,17H,2,5-8,11-13H2,1H3/t14-,17+/m1/s1
InChIKeyYCKBXVMENYIZLC-PBHICJAKSA-N
MW376.96 g/mol
LogP4.88
Rot. Bonds3

About 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione

2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 11925316) has the molecular formula C19H25ClN4S and a molecular weight of 376.96 g/mol. Its IUPAC name is 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID11925316
Molecular FormulaC19H25ClN4S
Molecular Weight376.96 g/mol
Exact Mass376.15
IUPAC Name2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2Cl)nn(CN2CCC[C@H]3CCCC[C@@H]32)c1=S
InChIInChI=1S/C19H25ClN4S/c1-22-18(15-9-3-4-10-16(15)20)21-24(19(22)25)13-23-12-6-8-14-7-2-5-11-17(14)23/h3-4,9-10,14,17H,2,5-8,11-13H2,1H3/t14-,17+/m1/s1
InChIKeyYCKBXVMENYIZLC-PBHICJAKSA-N
XLogP4.88
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.96
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione (CID 11925316) is 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione is Cn1c(-c2ccccc2Cl)nn(CN2CCC[C@H]3CCCC[C@@H]32)c1=S.
What is the InChIKey of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is YCKBXVMENYIZLC-PBHICJAKSA-N. The full InChI is InChI=1S/C19H25ClN4S/c1-22-18(15-9-3-4-10-16(15)20)21-24(19(22)25)13-23-12-6-8-14-7-2-5-11-17(14)23/h3-4,9-10,14,17H,2,5-8,11-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione?
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 376.96 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 11925316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).