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

C22H22Cl2N4OS — CID 28741164

IUPACN-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H]1C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C22H22Cl2N4OS/c1-3-28-21(17-11-16(17)14-6-4-13(2)5-7-14)26-27-22(28)30-12-20(29)25-19-10-15(23)8-9-18(19)24/h4-10,16-17H,3,11-12H2,1-2H3,(H,25,29)/t16-,17-/m0/s1
InChIKeyDUHCWYVHVLVETC-IRXDYDNUSA-N
MW461.42 g/mol
LogP5.92
Rot. Bonds7

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

N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 28741164) has the molecular formula C22H22Cl2N4OS and a molecular weight of 461.42 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID28741164
Molecular FormulaC22H22Cl2N4OS
Molecular Weight461.42 g/mol
Exact Mass460.09
IUPAC NameN-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H]1C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C22H22Cl2N4OS/c1-3-28-21(17-11-16(17)14-6-4-13(2)5-7-14)26-27-22(28)30-12-20(29)25-19-10-15(23)8-9-18(19)24/h4-10,16-17H,3,11-12H2,1-2H3,(H,25,29)/t16-,17-/m0/s1
InChIKeyDUHCWYVHVLVETC-IRXDYDNUSA-N
XLogP5.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4500180
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-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 28741257
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 7426937
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
N-(4-chlorophenyl)-2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3921718
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-phenylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303456
N-(4-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46747599
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 126347739
2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126350698
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306990

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 28741164) is N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H]1C[C@H]1c1ccc(C)cc1.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DUHCWYVHVLVETC-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H22Cl2N4OS/c1-3-28-21(17-11-16(17)14-6-4-13(2)5-7-14)26-27-22(28)30-12-20(29)25-19-10-15(23)8-9-18(19)24/h4-10,16-17H,3,11-12H2,1-2H3,(H,25,29)/t16-,17-/m0/s1.
What are the key properties of N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 461.42 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 28741164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).