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

C21H19Cl3N4OS — CID 28741316

IUPAC2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl3N4OS/c1-2-28-20(16-10-15(16)12-3-5-13(22)6-4-12)26-27-21(28)30-11-19(29)25-18-8-7-14(23)9-17(18)24/h3-9,15-16H,2,10-11H2,1H3,(H,25,29)/t15-,16-/m1/s1
InChIKeyWEMCBMZUOGDQQS-HZPDHXFCSA-N
MW481.84 g/mol
LogP6.26
Rot. Bonds7

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

2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide (PubChem CID 28741316) has the molecular formula C21H19Cl3N4OS and a molecular weight of 481.84 g/mol. Its IUPAC name is 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
PubChem CID28741316
Molecular FormulaC21H19Cl3N4OS
Molecular Weight481.84 g/mol
Exact Mass480.03
IUPAC Name2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl3N4OS/c1-2-28-20(16-10-15(16)12-3-5-13(22)6-4-12)26-27-21(28)30-11-19(29)25-18-8-7-14(23)9-17(18)24/h3-9,15-16H,2,10-11H2,1H3,(H,25,29)/t15-,16-/m1/s1
InChIKeyWEMCBMZUOGDQQS-HZPDHXFCSA-N
XLogP6.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.84
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4500180
2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 28741257
N-(4-chlorophenyl)-2-[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 4552929
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46746013
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058447
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-phenylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303456
N-(4-bromo-2-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19728961
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27527784
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 17303311
2-[[5-(5-bromofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 19725066
N-(2,4-dichlorophenyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19637309

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide (CID 28741316) is 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?
The InChIKey is WEMCBMZUOGDQQS-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H19Cl3N4OS/c1-2-28-20(16-10-15(16)12-3-5-13(22)6-4-12)26-27-21(28)30-11-19(29)25-18-8-7-14(23)9-17(18)24/h3-9,15-16H,2,10-11H2,1H3,(H,25,29)/t15-,16-/m1/s1.
What are the key properties of 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?
2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide has a molecular weight of 481.84 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide is sourced from PubChem (CID 28741316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).