2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

C27H34N4O2S — CID 55320479

IUPAC2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C(C)C)n2C2CCCCC2)cc1
InChIInChI=1S/C27H34N4O2S/c1-18(2)23-12-8-9-19(3)25(23)28-24(32)17-34-27-30-29-26(20-13-15-22(33-4)16-14-20)31(27)21-10-6-5-7-11-21/h8-9,12-16,18,21H,5-7,10-11,17H2,1-4H3,(H,28,32)
InChIKeyFRJFWFLRQGVSGO-UHFFFAOYSA-N
MW478.66 g/mol
LogP6.62
Rot. Bonds8

About 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (PubChem CID 55320479) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
PubChem CID55320479
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C(C)C)n2C2CCCCC2)cc1
InChIInChI=1S/C27H34N4O2S/c1-18(2)23-12-8-9-19(3)25(23)28-24(32)17-34-27-30-29-26(20-13-15-22(33-4)16-14-20)31(27)21-10-6-5-7-11-21/h8-9,12-16,18,21H,5-7,10-11,17H2,1-4H3,(H,28,32)
InChIKeyFRJFWFLRQGVSGO-UHFFFAOYSA-N
XLogP6.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7906271
N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51653413
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7558472
N'-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4854920
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1015135
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 21373757
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 37140967
1-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895795
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16545595
N-cyclopentyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2418029
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 5213057
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 45149335

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (CID 55320479) is 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C(C)C)n2C2CCCCC2)cc1.
What is the InChIKey of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The InChIKey is FRJFWFLRQGVSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-18(2)23-12-8-9-19(3)25(23)28-24(32)17-34-27-30-29-26(20-13-15-22(33-4)16-14-20)31(27)21-10-6-5-7-11-21/h8-9,12-16,18,21H,5-7,10-11,17H2,1-4H3,(H,28,32).
What are the key properties of 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 478.66 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 55320479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).