4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole

C18H23Cl2N3S — CID 42798408

IUPAC4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(SCc2ccc(Cl)cc2Cl)n1C1CCCCC1
InChIInChI=1S/C18H23Cl2N3S/c1-12(2)17-21-22-18(23(17)15-6-4-3-5-7-15)24-11-13-8-9-14(19)10-16(13)20/h8-10,12,15H,3-7,11H2,1-2H3
InChIKeyGAKTZKNHXNBUJS-UHFFFAOYSA-N
MW384.38 g/mol
LogP6.51
Rot. Bonds5

About 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole

4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole (PubChem CID 42798408) has the molecular formula C18H23Cl2N3S and a molecular weight of 384.38 g/mol. Its IUPAC name is 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole
PubChem CID42798408
Molecular FormulaC18H23Cl2N3S
Molecular Weight384.38 g/mol
Exact Mass383.10
IUPAC Name4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(SCc2ccc(Cl)cc2Cl)n1C1CCCCC1
InChIInChI=1S/C18H23Cl2N3S/c1-12(2)17-21-22-18(23(17)15-6-4-3-5-7-15)24-11-13-8-9-14(19)10-16(13)20/h8-10,12,15H,3-7,11H2,1-2H3
InChIKeyGAKTZKNHXNBUJS-UHFFFAOYSA-N
XLogP6.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.38
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373737
4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 38667321
4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine
CID 134065537
4-cyclohexyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373738
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 43867039
5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 62101926
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole
CID 43869385
3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole
CID 63385303
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4673349
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 43868036
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2212623

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole (CID 42798408) is 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(SCc2ccc(Cl)cc2Cl)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole?
The InChIKey is GAKTZKNHXNBUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3S/c1-12(2)17-21-22-18(23(17)15-6-4-3-5-7-15)24-11-13-8-9-14(19)10-16(13)20/h8-10,12,15H,3-7,11H2,1-2H3.
What are the key properties of 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole?
4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole has a molecular weight of 384.38 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 42798408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).