2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide

C22H22N6O — CID 166400332

IUPAC2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide
SMILESCc1ccc(-c2cn(CCc3cnn(C)c3)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H22N6O/c1-16-8-9-18(12-20(16)22(29)24-19-6-4-3-5-7-19)21-15-28(26-25-21)11-10-17-13-23-27(2)14-17/h3-9,12-15H,10-11H2,1-2H3,(H,24,29)
InChIKeyQTEUNMMPERFNMS-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.48
Rot. Bonds6

About 2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide

2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide (PubChem CID 166400332) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide
PubChem CID166400332
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide
SMILESCc1ccc(-c2cn(CCc3cnn(C)c3)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C22H22N6O/c1-16-8-9-18(12-20(16)22(29)24-19-6-4-3-5-7-19)21-15-28(26-25-21)11-10-17-13-23-27(2)14-17/h3-9,12-15H,10-11H2,1-2H3,(H,24,29)
InChIKeyQTEUNMMPERFNMS-UHFFFAOYSA-N
XLogP3.48
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-phenyl-5-[1-(2-piperidin-4-ylethyl)triazol-4-yl]benzamide
CID 166398596
5-[1-(3,3-difluoro-4-hydroxybutyl)triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166303990
5-[1-[2-(ethylamino)-2-oxoethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 167811893
5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166296610
5-[1-[[1-(aminomethyl)cyclopropyl]methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 167960102
2-methyl-5-[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)triazol-4-yl]-N-phenylbenzamide
CID 166310965
2-methyl-N-phenyl-5-[1-(pyridazin-3-ylmethyl)triazol-4-yl]benzamide
CID 166400331
5-[1-[(2S)-2-aminopropyl]triazol-4-yl]-2-methyl-N-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 166355268
5-[1-[(2,2-dimethylpyrrolidin-3-yl)methyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166398627
2-methyl-5-[1-[(5-oxopyrrolidin-3-yl)methyl]triazol-4-yl]-N-phenylbenzamide
CID 166395570
5-[1-[(1R,2R)-2-hydroxycyclohexyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166400344
(2S)-2-[4-[4-methyl-3-(phenylcarbamoyl)phenyl]triazol-1-yl]propanoic acid
CID 166395575

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide?
The IUPAC name of 2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide (CID 166400332) is 2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide.
What is the SMILES notation for 2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide?
The canonical SMILES for 2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide is Cc1ccc(-c2cn(CCc3cnn(C)c3)nn2)cc1C(=O)Nc1ccccc1.
What is the InChIKey of 2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide?
The InChIKey is QTEUNMMPERFNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-16-8-9-18(12-20(16)22(29)24-19-6-4-3-5-7-19)21-15-28(26-25-21)11-10-17-13-23-27(2)14-17/h3-9,12-15H,10-11H2,1-2H3,(H,24,29).
What are the key properties of 2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide?
2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide has a molecular weight of 386.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]-N-phenylbenzamide is sourced from PubChem (CID 166400332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).