N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide

C29H32N4O4 — CID 58257295

IUPACN-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide
SMILESCOc1cc(-c2nnc(CCC(=O)Nc3ccc(C)cc3)n2CCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H32N4O4/c1-20-10-12-23(13-11-20)30-27(34)15-14-26-31-32-29(33(26)17-16-21-8-6-5-7-9-21)22-18-24(35-2)28(37-4)25(19-22)36-3/h5-13,18-19H,14-17H2,1-4H3,(H,30,34)
InChIKeyRQTXYCAUZBVNKM-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.09
Rot. Bonds11

About N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide

N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 58257295) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID58257295
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC NameN-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide
SMILESCOc1cc(-c2nnc(CCC(=O)Nc3ccc(C)cc3)n2CCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H32N4O4/c1-20-10-12-23(13-11-20)30-27(34)15-14-26-31-32-29(33(26)17-16-21-8-6-5-7-9-21)22-18-24(35-2)28(37-4)25(19-22)36-3/h5-13,18-19H,14-17H2,1-4H3,(H,30,34)
InChIKeyRQTXYCAUZBVNKM-UHFFFAOYSA-N
XLogP5.09
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-oxo-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16801035
3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991890
2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 175995878
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 20880886
N-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155557856
3-(3,4-dimethoxyphenyl)-N-(4-phenylphenyl)propanamide
CID 8880797
N-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3166873
3-(4-methylphenyl)-N-phenylpropanamide
CID 2995602
3-(2,6-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 100789389
N-(4-methylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169007
3-(2-methoxy-5-methylphenyl)-N-phenylpropanamide
CID 154159479

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide (CID 58257295) is N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide is COc1cc(-c2nnc(CCC(=O)Nc3ccc(C)cc3)n2CCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is RQTXYCAUZBVNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-20-10-12-23(13-11-20)30-27(34)15-14-26-31-32-29(33(26)17-16-21-8-6-5-7-9-21)22-18-24(35-2)28(37-4)25(19-22)36-3/h5-13,18-19H,14-17H2,1-4H3,(H,30,34).
What are the key properties of N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide?
N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 500.60 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 58257295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).