4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide

C29H33N5O — CID 129076524

IUPAC4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide
SMILESCCN(CC)CCc1nnn(-c2ccc(C)cc2)c1Cc1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C29H33N5O/c1-4-33(5-2)19-18-27-28(34(32-31-27)26-16-6-21(3)7-17-26)20-22-8-10-23(11-9-22)24-12-14-25(15-13-24)29(30)35/h6-17H,4-5,18-20H2,1-3H3,(H2,30,35)
InChIKeyGAWJKCQVXWMTJS-UHFFFAOYSA-N
MW467.62 g/mol
LogP4.82
Rot. Bonds10

About 4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide

4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide (PubChem CID 129076524) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is 4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide
PubChem CID129076524
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC Name4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide
SMILESCCN(CC)CCc1nnn(-c2ccc(C)cc2)c1Cc1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C29H33N5O/c1-4-33(5-2)19-18-27-28(34(32-31-27)26-16-6-21(3)7-17-26)20-22-8-10-23(11-9-22)24-12-14-25(15-13-24)29(30)35/h6-17H,4-5,18-20H2,1-3H3,(H2,30,35)
InChIKeyGAWJKCQVXWMTJS-UHFFFAOYSA-N
XLogP4.82
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide?
The IUPAC name of 4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide (CID 129076524) is 4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide?
The canonical SMILES for 4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide is CCN(CC)CCc1nnn(-c2ccc(C)cc2)c1Cc1ccc(-c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide?
The InChIKey is GAWJKCQVXWMTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c1-4-33(5-2)19-18-27-28(34(32-31-27)26-16-6-21(3)7-17-26)20-22-8-10-23(11-9-22)24-12-14-25(15-13-24)29(30)35/h6-17H,4-5,18-20H2,1-3H3,(H2,30,35).
What are the key properties of 4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide?
4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide has a molecular weight of 467.62 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[2-(diethylamino)ethyl]-3-(4-methylphenyl)triazol-4-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 129076524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).