2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C22H23ClN4OS — CID 4500180

IUPAC2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2C)nnc1C1CC1c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4OS/c1-3-27-21(18-12-17(18)15-8-10-16(23)11-9-15)25-26-22(27)29-13-20(28)24-19-7-5-4-6-14(19)2/h4-11,17-18H,3,12-13H2,1-2H3,(H,24,28)
InChIKeyJKSIXAZGKFNCSJ-UHFFFAOYSA-N
MW426.97 g/mol
LogP5.26
Rot. Bonds7

About 2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 4500180) has the molecular formula C22H23ClN4OS and a molecular weight of 426.97 g/mol. Its IUPAC name is 2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID4500180
Molecular FormulaC22H23ClN4OS
Molecular Weight426.97 g/mol
Exact Mass426.13
IUPAC Name2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2C)nnc1C1CC1c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4OS/c1-3-27-21(18-12-17(18)15-8-10-16(23)11-9-15)25-26-22(27)29-13-20(28)24-19-7-5-4-6-14(19)2/h4-11,17-18H,3,12-13H2,1-2H3,(H,24,28)
InChIKeyJKSIXAZGKFNCSJ-UHFFFAOYSA-N
XLogP5.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.97
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide with MolForge

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Related Compounds

2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 28741316
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28741164
2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 28741257
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126090549
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-phenylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303456
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27527784
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46746013
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005540
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7170326
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553937
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553938
N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1015118

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 4500180) is 2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2C)nnc1C1CC1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is JKSIXAZGKFNCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4OS/c1-3-27-21(18-12-17(18)15-8-10-16(23)11-9-15)25-26-22(27)29-13-20(28)24-19-7-5-4-6-14(19)2/h4-11,17-18H,3,12-13H2,1-2H3,(H,24,28).
What are the key properties of 2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 426.97 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 4500180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).