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

C23H25ClN4O2S — CID 28741257

IUPAC2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc([C@@H]3C[C@@H]3c3ccc(Cl)cc3)n2CC)cc1
InChIInChI=1S/C23H25ClN4O2S/c1-3-28-22(20-13-19(20)15-5-7-16(24)8-6-15)26-27-23(28)31-14-21(29)25-17-9-11-18(12-10-17)30-4-2/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,25,29)/t19-,20-/m1/s1
InChIKeyISHLRFQVSIEENH-WOJBJXKFSA-N
MW457.00 g/mol
LogP5.35
Rot. Bonds9

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

2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 28741257) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID28741257
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc([C@@H]3C[C@@H]3c3ccc(Cl)cc3)n2CC)cc1
InChIInChI=1S/C23H25ClN4O2S/c1-3-28-22(20-13-19(20)15-5-7-16(24)8-6-15)26-27-23(28)31-14-21(29)25-17-9-11-18(12-10-17)30-4-2/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,25,29)/t19-,20-/m1/s1
InChIKeyISHLRFQVSIEENH-WOJBJXKFSA-N
XLogP5.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27527784
N-(4-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303486
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-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28741164
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-phenylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303456
N-(4-chlorophenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633639
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 35640704
4-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2042988
N-(4-ethoxyphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8838249
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532

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-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 28741257) is 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)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-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nnc([C@@H]3C[C@@H]3c3ccc(Cl)cc3)n2CC)cc1.
What is the InChIKey of 2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is ISHLRFQVSIEENH-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-3-28-22(20-13-19(20)15-5-7-16(24)8-6-15)26-27-23(28)31-14-21(29)25-17-9-11-18(12-10-17)30-4-2/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,25,29)/t19-,20-/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-(4-ethoxyphenyl)acetamide?
2-[[5-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 457.00 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 28741257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).