2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide

C23H26N4O2S — CID 7813721

IUPAC2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESC=CCn1c(SCC(=O)NC[C@@H](C)c2ccccc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H26N4O2S/c1-4-14-27-22(19-10-12-20(29-3)13-11-19)25-26-23(27)30-16-21(28)24-15-17(2)18-8-6-5-7-9-18/h4-13,17H,1,14-16H2,2-3H3,(H,24,28)/t17-/m1/s1
InChIKeyDUYXSZNGNWFWSA-QGZVFWFLSA-N
MW422.55 g/mol
LogP4.15
Rot. Bonds10

About 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide (PubChem CID 7813721) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
PubChem CID7813721
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESC=CCn1c(SCC(=O)NC[C@@H](C)c2ccccc2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H26N4O2S/c1-4-14-27-22(19-10-12-20(29-3)13-11-19)25-26-23(27)30-16-21(28)24-15-17(2)18-8-6-5-7-9-18/h4-13,17H,1,14-16H2,2-3H3,(H,24,28)/t17-/m1/s1
InChIKeyDUYXSZNGNWFWSA-QGZVFWFLSA-N
XLogP4.15
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-phenylpropyl]acetamide
CID 7813719
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7813708
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 41483562
N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2203372
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1328500
N-benzyl-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730313
1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1248029
1-(4-methoxyphenyl)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 90366864
N-[2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
CID 7897553
N-benzyl-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640392
N-cyclooctyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782505
(2S)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 7715740

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide (CID 7813721) is 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide is C=CCn1c(SCC(=O)NC[C@@H](C)c2ccccc2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide?
The InChIKey is DUYXSZNGNWFWSA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-4-14-27-22(19-10-12-20(29-3)13-11-19)25-26-23(27)30-16-21(28)24-15-17(2)18-8-6-5-7-9-18/h4-13,17H,1,14-16H2,2-3H3,(H,24,28)/t17-/m1/s1.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide?
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide has a molecular weight of 422.55 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide is sourced from PubChem (CID 7813721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).