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

C24H25ClN6O2S — CID 27696339

IUPAC2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3c(C)nn(C)c3C)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C24H25ClN6O2S/c1-5-33-18-12-10-17(11-13-18)31-23(19-8-6-7-9-20(19)25)27-28-24(31)34-14-21(32)26-22-15(2)29-30(4)16(22)3/h6-13H,5,14H2,1-4H3,(H,26,32)
InChIKeyCOLPPMNQTJYYBZ-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.07
Rot. Bonds8

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

2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 27696339) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID27696339
Molecular FormulaC24H25ClN6O2S
Molecular Weight497.02 g/mol
Exact Mass496.14
IUPAC Name2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3c(C)nn(C)c3C)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C24H25ClN6O2S/c1-5-33-18-12-10-17(11-13-18)31-23(19-8-6-7-9-20(19)25)27-28-24(31)34-14-21(32)26-22-15(2)29-30(4)16(22)3/h6-13H,5,14H2,1-4H3,(H,26,32)
InChIKeyCOLPPMNQTJYYBZ-UHFFFAOYSA-N
XLogP5.07
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 3711074
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CID 2040504
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
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CID 2039478
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2387878
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CID 5131069
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3259018
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 41224861
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154723
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 27696339) is 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3c(C)nn(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-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is COLPPMNQTJYYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c1-5-33-18-12-10-17(11-13-18)31-23(19-8-6-7-9-20(19)25)27-28-24(31)34-14-21(32)26-22-15(2)29-30(4)16(22)3/h6-13H,5,14H2,1-4H3,(H,26,32).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 497.02 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 27696339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).