3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide

C20H22N4O2 — CID 137092374

IUPAC3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCC(C)(C)c1cccc(-c2cccc(C(=O)NCc3n[nH]c(=O)[nH]3)c2)c1
InChIInChI=1S/C20H22N4O2/c1-20(2,3)16-9-5-7-14(11-16)13-6-4-8-15(10-13)18(25)21-12-17-22-19(26)24-23-17/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26)
InChIKeyIGWHBTPRKVDEPV-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.99
Rot. Bonds4

About 3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide

3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 137092374) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID137092374
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCC(C)(C)c1cccc(-c2cccc(C(=O)NCc3n[nH]c(=O)[nH]3)c2)c1
InChIInChI=1S/C20H22N4O2/c1-20(2,3)16-9-5-7-14(11-16)13-6-4-8-15(10-13)18(25)21-12-17-22-19(26)24-23-17/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26)
InChIKeyIGWHBTPRKVDEPV-UHFFFAOYSA-N
XLogP2.99
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-6-propylpyrimidin-4-yl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 137027875
N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylbenzamide
CID 91773131
2-(2,2-dimethylpropyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 138026413
3,5-dibromo-4-hydroxy-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 138044542
N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-5-carboxamide
CID 137196607
N-[(3-tert-butylphenyl)methyl]benzamide
CID 58788636
4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 136993204
3-fluoro-4-morpholin-4-yl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
CID 139007780
3-tert-butyl-N-[2-(tert-butylamino)ethyl]benzamide
CID 134167211
2,7-dimethyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 137001767
2-(2-methyl-1H-indol-3-yl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
CID 137200070
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(difluoromethoxy)benzamide
CID 118775393

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide (CID 137092374) is 3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide is CC(C)(C)c1cccc(-c2cccc(C(=O)NCc3n[nH]c(=O)[nH]3)c2)c1.
What is the InChIKey of 3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is IGWHBTPRKVDEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-20(2,3)16-9-5-7-14(11-16)13-6-4-8-15(10-13)18(25)21-12-17-22-19(26)24-23-17/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26).
What are the key properties of 3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide?
3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 350.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenyl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 137092374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).