methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

C21H20N4O3S — CID 979043

IUPACmethyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1
InChIInChI=1S/C21H20N4O3S/c1-3-13-25-19(15-7-5-4-6-8-15)23-24-21(25)29-14-18(26)22-17-11-9-16(10-12-17)20(27)28-2/h3-12H,1,13-14H2,2H3,(H,22,26)
InChIKeyFRXDRTFVNMTPNT-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.65
Rot. Bonds8

About methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 979043) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID979043
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Namemethyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1
InChIInChI=1S/C21H20N4O3S/c1-3-13-25-19(15-7-5-4-6-8-15)23-24-21(25)29-14-18(26)22-17-11-9-16(10-12-17)20(27)28-2/h3-12H,1,13-14H2,2H3,(H,22,26)
InChIKeyFRXDRTFVNMTPNT-UHFFFAOYSA-N
XLogP3.65
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2398672
N-(4-phenoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2044752
ethyl 4-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19729521
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19730688
ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2213559
N-(3,4-dichlorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2045945
dimethyl 5-[[2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19730865
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
CID 155807155
ethyl 4-[[2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2207204
N-(4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3960106
N-(4-acetylphenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729922
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 979043) is methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1.
What is the InChIKey of methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is FRXDRTFVNMTPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-3-13-25-19(15-7-5-4-6-8-15)23-24-21(25)29-14-18(26)22-17-11-9-16(10-12-17)20(27)28-2/h3-12H,1,13-14H2,2H3,(H,22,26).
What are the key properties of methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 408.48 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 979043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).