3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide

C23H26N4O2S — CID 59856155

IUPAC3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCc1nnc(SCc2cccc(C)c2)n1-c1cccc(OC)c1
InChIInChI=1S/C23H26N4O2S/c1-4-13-24-22(28)12-11-21-25-26-23(30-16-18-8-5-7-17(2)14-18)27(21)19-9-6-10-20(15-19)29-3/h4-10,14-15H,1,11-13,16H2,2-3H3,(H,24,28)
InChIKeyRKKWTXXGPVEKMC-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.11
Rot. Bonds10

About 3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide

3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide (PubChem CID 59856155) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide
PubChem CID59856155
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCc1nnc(SCc2cccc(C)c2)n1-c1cccc(OC)c1
InChIInChI=1S/C23H26N4O2S/c1-4-13-24-22(28)12-11-21-25-26-23(30-16-18-8-5-7-17(2)14-18)27(21)19-9-6-10-20(15-19)29-3/h4-10,14-15H,1,11-13,16H2,2-3H3,(H,24,28)
InChIKeyRKKWTXXGPVEKMC-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
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

Asn02563583
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2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,5-dimethoxy-phenyl)-acetamide
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N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
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2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
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N-(3-methoxyphenyl)-2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
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2-[4-(3-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644515
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738
2-(5-Benzyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide?
The IUPAC name of 3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide (CID 59856155) is 3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide?
The canonical SMILES for 3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide is C=CCNC(=O)CCc1nnc(SCc2cccc(C)c2)n1-c1cccc(OC)c1.
What is the InChIKey of 3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide?
The InChIKey is RKKWTXXGPVEKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-4-13-24-22(28)12-11-21-25-26-23(30-16-18-8-5-7-17(2)14-18)27(21)19-9-6-10-20(15-19)29-3/h4-10,14-15H,1,11-13,16H2,2-3H3,(H,24,28).
What are the key properties of 3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide?
3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide has a molecular weight of 422.55 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 59856155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).