4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole

C16H21N3OS — CID 78762729

IUPAC4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SC)n2C2CCCCC2)cc1
InChIInChI=1S/C16H21N3OS/c1-20-14-10-8-12(9-11-14)15-17-18-16(21-2)19(15)13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3
InChIKeyNHNKIPDXWSUUQS-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.18
Rot. Bonds4

About 4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole

4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 78762729) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID78762729
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SC)n2C2CCCCC2)cc1
InChIInChI=1S/C16H21N3OS/c1-20-14-10-8-12(9-11-14)15-17-18-16(21-2)19(15)13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3
InChIKeyNHNKIPDXWSUUQS-UHFFFAOYSA-N
XLogP4.18
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 862853
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 45149335
1-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895795
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7558472
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 37140967
4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 24562096
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41156823
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7906271
methyl 1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 37141041
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41156113
N'-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4854920
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 55419356

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole (CID 78762729) is 4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole is COc1ccc(-c2nnc(SC)n2C2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is NHNKIPDXWSUUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-20-14-10-8-12(9-11-14)15-17-18-16(21-2)19(15)13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3.
What are the key properties of 4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole?
4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 303.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 78762729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).