3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole

C18H25N3OS — CID 71521620

IUPAC3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(COC2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C18H25N3OS/c1-14(2)23-18-20-19-17(13-22-16-11-7-4-8-12-16)21(18)15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3
InChIKeyZOTKRCQWEIBPKQ-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.62
Rot. Bonds6

About 3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole

3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 71521620) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID71521620
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(COC2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C18H25N3OS/c1-14(2)23-18-20-19-17(13-22-16-11-7-4-8-12-16)21(18)15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3
InChIKeyZOTKRCQWEIBPKQ-UHFFFAOYSA-N
XLogP4.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-Dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4880950
3-(allylsulfanyl)-5-(2,2-dimethoxyethyl)-4-phenyl-4H-1,2,4-triazole
CID 2768535
{[2-(5-Methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-phenyl-amino}-acetic acid ethyl ester
CID 648357
3-Ethylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
CID 865869
3-Isopropylsulfanyl-5-phenoxymethyl-4-phenyl-4H-[1,2,4]triazole
CID 865870
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 2998459
3-((4,5-dihydroisoxazol-3-yl)methylthio)-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 44435871
3-Methyl-4-phenyl-5-(tetrahydro-furan-2-ylmethylsulfanyl)-4H-[1,2,4]triazole
CID 650900
{[4-(2,4-difluorophenyl)-5-(1-isopropoxyethyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 56708566
4-Phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521462
(4-Phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methanol
CID 71521542
3-(6-Ethoxyhept-6-enylsulfanyl)-5-(3-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 174219535

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole (CID 71521620) is 3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole is CC(C)Sc1nnc(COC2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is ZOTKRCQWEIBPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-14(2)23-18-20-19-17(13-22-16-11-7-4-8-12-16)21(18)15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3.
What are the key properties of 3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 331.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 71521620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).