3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole

C21H23N3OS — CID 71520821

IUPAC3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(SC3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H23N3OS/c1-4-10-17(11-5-1)24-20(16-25-18-12-6-2-7-13-18)22-23-21(24)26-19-14-8-3-9-15-19/h1-2,4-7,10-13,19H,3,8-9,14-16H2
InChIKeyZUXXVMABLHPUJO-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.27
Rot. Bonds6

About 3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole

3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (PubChem CID 71520821) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
PubChem CID71520821
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
SMILESc1ccc(OCc2nnc(SC3CCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H23N3OS/c1-4-10-17(11-5-1)24-20(16-25-18-12-6-2-7-13-18)22-23-21(24)26-19-14-8-3-9-15-19/h1-2,4-7,10-13,19H,3,8-9,14-16H2
InChIKeyZUXXVMABLHPUJO-UHFFFAOYSA-N
XLogP5.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
CID 71521711
3-cyclohexyloxy-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
CID 71521029
3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
CID 71520308
3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40989390
3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole
CID 52724779
3-[(4-chlorophenoxy)methyl]-5-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1,2,4-triazole
CID 141416871
N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163880
3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 2963319
3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497
2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3855021
3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1249463

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole (CID 71520821) is 3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is c1ccc(OCc2nnc(SC3CCCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is ZUXXVMABLHPUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-4-10-17(11-5-1)24-20(16-25-18-12-6-2-7-13-18)22-23-21(24)26-19-14-8-3-9-15-19/h1-2,4-7,10-13,19H,3,8-9,14-16H2.
What are the key properties of 3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole?
3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 365.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 71520821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).