2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide

C22H25N5O — CID 166398623

IUPAC2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide
SMILESCC1CC(CNC(=O)c2ccccc2Cn2cc(-c3cccc(N)c3)nn2)C1
InChIInChI=1S/C22H25N5O/c1-15-9-16(10-15)12-24-22(28)20-8-3-2-5-18(20)13-27-14-21(25-26-27)17-6-4-7-19(23)11-17/h2-8,11,14-16H,9-10,12-13,23H2,1H3,(H,24,28)
InChIKeyYKURRZGWIODNTC-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.35
Rot. Bonds6

About 2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide

2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide (PubChem CID 166398623) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide.

Molecular Properties

Compound Name2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide
PubChem CID166398623
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide
SMILESCC1CC(CNC(=O)c2ccccc2Cn2cc(-c3cccc(N)c3)nn2)C1
InChIInChI=1S/C22H25N5O/c1-15-9-16(10-15)12-24-22(28)20-8-3-2-5-18(20)13-27-14-21(25-26-27)17-6-4-7-19(23)11-17/h2-8,11,14-16H,9-10,12-13,23H2,1H3,(H,24,28)
InChIKeyYKURRZGWIODNTC-UHFFFAOYSA-N
XLogP3.35
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1S,2R)-2-[[2-[[4-(3-methylsulfanylphenyl)triazol-1-yl]methyl]benzoyl]amino]cyclopentane-1-carboxylate
CID 154878249
3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline
CID 177458365
2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 167990413
2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid
CID 118954104
3-[1-(4-aminobutyl)triazol-4-yl]aniline
CID 90433916
3-(1-butyltriazol-4-yl)aniline
CID 123699431
6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73147299
N-propan-2-yl-2-[[4-[6-(trifluoromethyl)-2-pyridinyl]triazol-1-yl]methyl]benzamide
CID 167878540
[(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
CID 71550249
(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11939800
3-[1-(3-phenylpropyl)triazol-4-yl]aniline
CID 141429766
N-[(1S)-1-phenylpropyl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzamide
CID 167924533

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide?
The IUPAC name of 2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide (CID 166398623) is 2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide.
What is the SMILES notation for 2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide?
The canonical SMILES for 2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide is CC1CC(CNC(=O)c2ccccc2Cn2cc(-c3cccc(N)c3)nn2)C1.
What is the InChIKey of 2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide?
The InChIKey is YKURRZGWIODNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-15-9-16(10-15)12-24-22(28)20-8-3-2-5-18(20)13-27-14-21(25-26-27)17-6-4-7-19(23)11-17/h2-8,11,14-16H,9-10,12-13,23H2,1H3,(H,24,28).
What are the key properties of 2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide?
2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide has a molecular weight of 375.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide is sourced from PubChem (CID 166398623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).