4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione

C19H26ClN3S — CID 3708877

IUPAC4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCCC1CCC(c2n[nH]c(=S)n2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClN3S/c1-2-3-4-5-14-6-8-15(9-7-14)18-21-22-19(24)23(18)17-12-10-16(20)11-13-17/h10-15H,2-9H2,1H3,(H,22,24)
InChIKeyKQEISKXDRINFMB-UHFFFAOYSA-N
MW363.96 g/mol
LogP6.44
Rot. Bonds6

About 4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione

4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3708877) has the molecular formula C19H26ClN3S and a molecular weight of 363.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione
PubChem CID3708877
Molecular FormulaC19H26ClN3S
Molecular Weight363.96 g/mol
Exact Mass363.15
IUPAC Name4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCCC1CCC(c2n[nH]c(=S)n2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClN3S/c1-2-3-4-5-14-6-8-15(9-7-14)18-21-22-19(24)23(18)17-12-10-16(20)11-13-17/h10-15H,2-9H2,1H3,(H,22,24)
InChIKeyKQEISKXDRINFMB-UHFFFAOYSA-N
XLogP6.44
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.96
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 155490632
4-(5-chloro-2-methylphenyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 29071152
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
1-(4-butylcyclohexyl)-4-chlorobenzene;1-chloro-4-(4-heptylcyclohexyl)benzene;1-chloro-4-(4-pentylcyclohexyl)benzene;1-chloro-4-(4-propylcyclohexyl)benzene
CID 160958151
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
1-chloro-4-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748650
1-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-4-chlorobenzene
CID 139724423
5-(4-pentylcyclohexyl)-3H-1,3,4-oxadiazole-2-thione
CID 2763330
2-(4-chlorophenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3,4-oxadiazole
CID 3095305
3-(4-chlorophenyl)-5-(4-pentylcyclohexyl)-1,2,4-oxadiazole
CID 3100638
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
CID 139629437
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione (CID 3708877) is 4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione is CCCCCC1CCC(c2n[nH]c(=S)n2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KQEISKXDRINFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3S/c1-2-3-4-5-14-6-8-15(9-7-14)18-21-22-19(24)23(18)17-12-10-16(20)11-13-17/h10-15H,2-9H2,1H3,(H,22,24).
What are the key properties of 4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 363.96 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(4-pentylcyclohexyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3708877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).