3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide

C27H28N4O3 — CID 141473849

IUPAC3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
SMILESCCc1nc(-c2ccc(OC)cc2)n(-c2cccc(C(=O)NCCc3ccc(OC)cc3)c2)n1
InChIInChI=1S/C27H28N4O3/c1-4-25-29-26(20-10-14-24(34-3)15-11-20)31(30-25)22-7-5-6-21(18-22)27(32)28-17-16-19-8-12-23(33-2)13-9-19/h5-15,18H,4,16-17H2,1-3H3,(H,28,32)
InChIKeyCGJRKQSTPXACHB-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.49
Rot. Bonds9

About 3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide

3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide (PubChem CID 141473849) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
PubChem CID141473849
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
SMILESCCc1nc(-c2ccc(OC)cc2)n(-c2cccc(C(=O)NCCc3ccc(OC)cc3)c2)n1
InChIInChI=1S/C27H28N4O3/c1-4-25-29-26(20-10-14-24(34-3)15-11-20)31(30-25)22-7-5-6-21(18-22)27(32)28-17-16-19-8-12-23(33-2)13-9-19/h5-15,18H,4,16-17H2,1-3H3,(H,28,32)
InChIKeyCGJRKQSTPXACHB-UHFFFAOYSA-N
XLogP4.49
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 155544375
3-[5-(4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 141473885
N-[2-(4-methoxyphenyl)ethyl]-3-pyrazol-1-ylbenzamide
CID 110698153
3-[5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 155551978
3-[2-(2,4-dimethoxyphenyl)-5-ethyl-1,2,4-triazol-3-yl]-N-(4-phenylbutyl)benzamide
CID 141473878
1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051097
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
3-formyl-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 141386769
N-[2-(4-methoxyphenyl)ethyl]naphthalene-2-carboxamide
CID 1343397
N-[2-(4-methoxyphenyl)ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 41448889
3-N-(4-fluorophenyl)-1-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109055517
1-N-[2-(4-fluorophenyl)ethyl]-3-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109055448

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide (CID 141473849) is 3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide is CCc1nc(-c2ccc(OC)cc2)n(-c2cccc(C(=O)NCCc3ccc(OC)cc3)c2)n1.
What is the InChIKey of 3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide?
The InChIKey is CGJRKQSTPXACHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-4-25-29-26(20-10-14-24(34-3)15-11-20)31(30-25)22-7-5-6-21(18-22)27(32)28-17-16-19-8-12-23(33-2)13-9-19/h5-15,18H,4,16-17H2,1-3H3,(H,28,32).
What are the key properties of 3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide?
3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide has a molecular weight of 456.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 141473849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).