2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C23H27N5O2S — CID 4637717

IUPAC2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESC=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C23H27N5O2S/c1-5-12-28-20(14-24-22-16(2)8-6-9-17(22)3)26-27-23(28)31-15-21(29)25-18-10-7-11-19(13-18)30-4/h5-11,13,24H,1,12,14-15H2,2-4H3,(H,25,29)
InChIKeyXLVCOIVBUSIRCO-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.43
Rot. Bonds10

About 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 4637717) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID4637717
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESC=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C23H27N5O2S/c1-5-12-28-20(14-24-22-16(2)8-6-9-17(22)3)26-27-23(28)31-15-21(29)25-18-10-7-11-19(13-18)30-4/h5-11,13,24H,1,12,14-15H2,2-4H3,(H,25,29)
InChIKeyXLVCOIVBUSIRCO-UHFFFAOYSA-N
XLogP4.43
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 4637717) is 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is C=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(OC)c1.
What is the InChIKey of 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is XLVCOIVBUSIRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-5-12-28-20(14-24-22-16(2)8-6-9-17(22)3)26-27-23(28)31-15-21(29)25-18-10-7-11-19(13-18)30-4/h5-11,13,24H,1,12,14-15H2,2-4H3,(H,25,29).
What are the key properties of 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 437.57 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 4637717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).