(2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide

C26H26N4O2S — CID 2548330

IUPAC(2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCCn1c(S[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C26H26N4O2S/c1-4-30-24(20-13-8-10-18(2)16-20)28-29-26(30)33-23(19-11-6-5-7-12-19)25(31)27-21-14-9-15-22(17-21)32-3/h5-17,23H,4H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyUSPGKTMRQSXKLX-QHCPKHFHSA-N
MW458.59 g/mol
LogP5.75
Rot. Bonds8

About (2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide

(2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide (PubChem CID 2548330) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
PubChem CID2548330
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name(2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCCn1c(S[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C26H26N4O2S/c1-4-30-24(20-13-8-10-18(2)16-20)28-29-26(30)33-23(19-11-6-5-7-12-19)25(31)27-21-14-9-15-22(17-21)32-3/h5-17,23H,4H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyUSPGKTMRQSXKLX-QHCPKHFHSA-N
XLogP5.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide with MolForge

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 4843733
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 7625556
(2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetic acid
CID 40917533
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
CID 46658544
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 9272755
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4675162
N-(3-methoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 15945250
N-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 5110828
N-(3,5-dichlorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 46675031
(2R)-N-(3-chlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1164217
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 45015339
N-(3-methoxyphenyl)-2-phenyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 55516050

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide (CID 2548330) is (2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide is CCn1c(S[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nnc1-c1cccc(C)c1.
What is the InChIKey of (2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The InChIKey is USPGKTMRQSXKLX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-4-30-24(20-13-8-10-18(2)16-20)28-29-26(30)33-23(19-11-6-5-7-12-19)25(31)27-21-14-9-15-22(17-21)32-3/h5-17,23H,4H2,1-3H3,(H,27,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
(2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide has a molecular weight of 458.59 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 2548330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).