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

C24H27N5O3S — CID 19733118

IUPAC2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccc(OCC(C)C)cc1
InChIInChI=1S/C24H27N5O3S/c1-4-13-29-23(17-9-11-18(12-10-17)32-14-16(2)3)27-28-24(29)33-15-21(30)26-20-8-6-5-7-19(20)22(25)31/h4-12,16H,1,13-15H2,2-3H3,(H2,25,31)(H,26,30)
InChIKeyPJVGXYNHFFIXKN-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.00
Rot. Bonds11

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

2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 19733118) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID19733118
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESC=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccc(OCC(C)C)cc1
InChIInChI=1S/C24H27N5O3S/c1-4-13-29-23(17-9-11-18(12-10-17)32-14-16(2)3)27-28-24(29)33-15-21(30)26-20-8-6-5-7-19(20)22(25)31/h4-12,16H,1,13-15H2,2-3H3,(H2,25,31)(H,26,30)
InChIKeyPJVGXYNHFFIXKN-UHFFFAOYSA-N
XLogP4.00
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733107
N-(4-methylphenyl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733097
2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19733106
2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19729523
N-(2,5-dimethoxyphenyl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733111
N-(4-chlorophenyl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733088
N-(1,3-benzothiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302309
2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19732420
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733125
N-cyclohexyl-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733122
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17264131
2-[[2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19732673

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 19733118) is 2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is C=CCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccc(OCC(C)C)cc1.
What is the InChIKey of 2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is PJVGXYNHFFIXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-4-13-29-23(17-9-11-18(12-10-17)32-14-16(2)3)27-28-24(29)33-15-21(30)26-20-8-6-5-7-19(20)22(25)31/h4-12,16H,1,13-15H2,2-3H3,(H2,25,31)(H,26,30).
What are the key properties of 2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 465.58 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 19733118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).