4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole

C24H25Cl2N3S — CID 134066312

IUPAC4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole
SMILESClC1(Cl)CC1C(Sc1nnc(-c2ccccc2)n1C1CCCCC1)c1ccccc1
InChIInChI=1S/C24H25Cl2N3S/c25-24(26)16-20(24)21(17-10-4-1-5-11-17)30-23-28-27-22(18-12-6-2-7-13-18)29(23)19-14-8-3-9-15-19/h1-2,4-7,10-13,19-21H,3,8-9,14-16H2
InChIKeyMUYCGKWOUIVKET-UHFFFAOYSA-N
MW458.46 g/mol
LogP7.48
Rot. Bonds6

About 4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole

4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole (PubChem CID 134066312) has the molecular formula C24H25Cl2N3S and a molecular weight of 458.46 g/mol. Its IUPAC name is 4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole
PubChem CID134066312
Molecular FormulaC24H25Cl2N3S
Molecular Weight458.46 g/mol
Exact Mass457.11
IUPAC Name4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole
SMILESClC1(Cl)CC1C(Sc1nnc(-c2ccccc2)n1C1CCCCC1)c1ccccc1
InChIInChI=1S/C24H25Cl2N3S/c25-24(26)16-20(24)21(17-10-4-1-5-11-17)30-23-28-27-22(18-12-6-2-7-13-18)29(23)19-14-8-3-9-15-19/h1-2,4-7,10-13,19-21H,3,8-9,14-16H2
InChIKeyMUYCGKWOUIVKET-UHFFFAOYSA-N
XLogP7.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclobutyl-3,5-diphenyl-1,2,4-triazole
CID 10612456
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41156823
(2R)-2-[[4-cyclohexyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 9484464
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41156113
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3290475
(3R)-3-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39343052
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 45149335
4-(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 862853
1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]-2-methylpiperidine
CID 6482107
2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone
CID 17337135
(1S)-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41361629
N-(3-chloro-2-methylphenyl)-2-[[4-cyclohexyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19213251

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole (CID 134066312) is 4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole is ClC1(Cl)CC1C(Sc1nnc(-c2ccccc2)n1C1CCCCC1)c1ccccc1.
What is the InChIKey of 4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole?
The InChIKey is MUYCGKWOUIVKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3S/c25-24(26)16-20(24)21(17-10-4-1-5-11-17)30-23-28-27-22(18-12-6-2-7-13-18)29(23)19-14-8-3-9-15-19/h1-2,4-7,10-13,19-21H,3,8-9,14-16H2.
What are the key properties of 4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole?
4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole has a molecular weight of 458.46 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[(2,2-dichlorocyclopropyl)-phenylmethyl]sulfanyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 134066312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).