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

C20H22N4O — CID 53008599

IUPAC3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccc(Cc2nc(CCNC(=O)c3cccc(C)c3)n[nH]2)cc1
InChIInChI=1S/C20H22N4O/c1-14-6-8-16(9-7-14)13-19-22-18(23-24-19)10-11-21-20(25)17-5-3-4-15(2)12-17/h3-9,12H,10-11,13H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyMVNJUJUITBBUHI-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.98
Rot. Bonds6

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

3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 53008599) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID53008599
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccc(Cc2nc(CCNC(=O)c3cccc(C)c3)n[nH]2)cc1
InChIInChI=1S/C20H22N4O/c1-14-6-8-16(9-7-14)13-19-22-18(23-24-19)10-11-21-20(25)17-5-3-4-15(2)12-17/h3-9,12H,10-11,13H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyMVNJUJUITBBUHI-UHFFFAOYSA-N
XLogP2.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]propanamide
CID 46354885
1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 46354901
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide
CID 53008595
2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53168923
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-3-methylbenzamide
CID 108538687
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methylbenzamide
CID 78796412
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methylbenzamide
CID 110294289
1-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46354937
3-methyl-N-[2-[4-[(3-methylbenzoyl)sulfamoyl]phenyl]ethyl]benzamide
CID 3438717
3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 110790612
2,4,5-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53008628
N-[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-methylbenzamide
CID 91917634

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide (CID 53008599) is 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccc(Cc2nc(CCNC(=O)c3cccc(C)c3)n[nH]2)cc1.
What is the InChIKey of 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is MVNJUJUITBBUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-14-6-8-16(9-7-14)13-19-22-18(23-24-19)10-11-21-20(25)17-5-3-4-15(2)12-17/h3-9,12H,10-11,13H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide?
3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 334.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 53008599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).