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

C24H28N4O2S — CID 27527784

IUPACN-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc([C@@H]3C[C@@H]3c3ccc(C)cc3)n2CC)cc1
InChIInChI=1S/C24H28N4O2S/c1-4-28-23(21-14-20(21)17-8-6-16(3)7-9-17)26-27-24(28)31-15-22(29)25-18-10-12-19(13-11-18)30-5-2/h6-13,20-21H,4-5,14-15H2,1-3H3,(H,25,29)/t20-,21-/m1/s1
InChIKeyRHUGGTJYJPLZHO-NHCUHLMSSA-N
MW436.58 g/mol
LogP5.01
Rot. Bonds9

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

N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 27527784) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID27527784
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc([C@@H]3C[C@@H]3c3ccc(C)cc3)n2CC)cc1
InChIInChI=1S/C24H28N4O2S/c1-4-28-23(21-14-20(21)17-8-6-16(3)7-9-17)26-27-24(28)31-15-22(29)25-18-10-12-19(13-11-18)30-5-2/h6-13,20-21H,4-5,14-15H2,1-3H3,(H,25,29)/t20-,21-/m1/s1
InChIKeyRHUGGTJYJPLZHO-NHCUHLMSSA-N
XLogP5.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-ethoxyphenyl)-2-[[5-(2-phenylcyclopropyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303486
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-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 6468543
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-phenylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303456
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466
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-(2,4-dichlorophenyl)acetamide
CID 28741316
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-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4540865
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 8970461

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 27527784) is N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nnc([C@@H]3C[C@@H]3c3ccc(C)cc3)n2CC)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RHUGGTJYJPLZHO-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-4-28-23(21-14-20(21)17-8-6-16(3)7-9-17)26-27-24(28)31-15-22(29)25-18-10-12-19(13-11-18)30-5-2/h6-13,20-21H,4-5,14-15H2,1-3H3,(H,25,29)/t20-,21-/m1/s1.
What are the key properties of N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.58 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 27527784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).