(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide

C25H23ClN4O2S — CID 40833893

IUPAC(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccccc1NC(=O)[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)c1ccccc1
InChIInChI=1S/C25H23ClN4O2S/c1-3-32-21-16-10-9-15-20(21)27-24(31)22(17-11-5-4-6-12-17)33-25-29-28-23(30(25)2)18-13-7-8-14-19(18)26/h4-16,22H,3H2,1-2H3,(H,27,31)/t22-/m0/s1
InChIKeySBFCPGNVWNQJJF-QFIPXVFZSA-N
MW479.01 g/mol
LogP6.01
Rot. Bonds8

About (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide

(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide (PubChem CID 40833893) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
PubChem CID40833893
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
SMILESCCOc1ccccc1NC(=O)[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)c1ccccc1
InChIInChI=1S/C25H23ClN4O2S/c1-3-32-21-16-10-9-15-20(21)27-24(31)22(17-11-5-4-6-12-17)33-25-29-28-23(30(25)2)18-13-7-8-14-19(18)26/h4-16,22H,3H2,1-2H3,(H,27,31)/t22-/m0/s1
InChIKeySBFCPGNVWNQJJF-QFIPXVFZSA-N
XLogP6.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-benzylimidazol-2-yl)sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16580437
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 112782344
N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 4233354
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 16604084
(2S)-2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 40985232
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2042960
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 41224676
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 55368874
(2R)-N-(2-ethoxyphenyl)-2-(4-fluorophenyl)sulfanyl-2-phenylacetamide
CID 7228798
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4675162
2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19731846
methyl 2-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylacetate
CID 18078996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide (CID 40833893) is (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide is CCOc1ccccc1NC(=O)[C@@H](Sc1nnc(-c2ccccc2Cl)n1C)c1ccccc1.
What is the InChIKey of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide?
The InChIKey is SBFCPGNVWNQJJF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-3-32-21-16-10-9-15-20(21)27-24(31)22(17-11-5-4-6-12-17)33-25-29-28-23(30(25)2)18-13-7-8-14-19(18)26/h4-16,22H,3H2,1-2H3,(H,27,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide?
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide has a molecular weight of 479.01 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 40833893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).