2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide

C26H31ClN4O2S — CID 5131069

IUPAC2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NC3CCCC(C)C3C)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C26H31ClN4O2S/c1-4-33-20-14-12-19(13-15-20)31-25(21-9-5-6-10-22(21)27)29-30-26(31)34-16-24(32)28-23-11-7-8-17(2)18(23)3/h5-6,9-10,12-15,17-18,23H,4,7-8,11,16H2,1-3H3,(H,28,32)
InChIKeyQFADGKLLKILVID-UHFFFAOYSA-N
MW499.08 g/mol
LogP6.02
Rot. Bonds8

About 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide

2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide (PubChem CID 5131069) has the molecular formula C26H31ClN4O2S and a molecular weight of 499.08 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
PubChem CID5131069
Molecular FormulaC26H31ClN4O2S
Molecular Weight499.08 g/mol
Exact Mass498.19
IUPAC Name2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NC3CCCC(C)C3C)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C26H31ClN4O2S/c1-4-33-20-14-12-19(13-15-20)31-25(21-9-5-6-10-22(21)27)29-30-26(31)34-16-24(32)28-23-11-7-8-17(2)18(23)3/h5-6,9-10,12-15,17-18,23H,4,7-8,11,16H2,1-3H3,(H,28,32)
InChIKeyQFADGKLLKILVID-UHFFFAOYSA-N
XLogP6.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11908078
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2549932
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2387878
N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51165930
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 41152183
N-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3711074
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2040504
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2549972
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2549969
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 112780221
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 27696339
(2R)-2-[[2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
CID 2392877

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide (CID 5131069) is 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide is CCOc1ccc(-n2c(SCC(=O)NC3CCCC(C)C3C)nnc2-c2ccccc2Cl)cc1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide?
The InChIKey is QFADGKLLKILVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2S/c1-4-33-20-14-12-19(13-15-20)31-25(21-9-5-6-10-22(21)27)29-30-26(31)34-16-24(32)28-23-11-7-8-17(2)18(23)3/h5-6,9-10,12-15,17-18,23H,4,7-8,11,16H2,1-3H3,(H,28,32).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide?
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide has a molecular weight of 499.08 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide is sourced from PubChem (CID 5131069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).