2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

C23H22N6O2 — CID 167990413

IUPAC2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESNc1cc(-c2cn(Cc3ccccc3C(=O)N[C@H](CO)c3ccccc3)nn2)ccn1
InChIInChI=1S/C23H22N6O2/c24-22-12-17(10-11-25-22)20-14-29(28-27-20)13-18-8-4-5-9-19(18)23(31)26-21(15-30)16-6-2-1-3-7-16/h1-12,14,21,30H,13,15H2,(H2,24,25)(H,26,31)/t21-/m1/s1
InChIKeyDRRCYMZNEXPXFD-OAQYLSRUSA-N
MW414.47 g/mol
LogP2.43
Rot. Bonds7

About 2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 167990413) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID167990413
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESNc1cc(-c2cn(Cc3ccccc3C(=O)N[C@H](CO)c3ccccc3)nn2)ccn1
InChIInChI=1S/C23H22N6O2/c24-22-12-17(10-11-25-22)20-14-29(28-27-20)13-18-8-4-5-9-19(18)23(31)26-21(15-30)16-6-2-1-3-7-16/h1-12,14,21,30H,13,15H2,(H2,24,25)(H,26,31)/t21-/m1/s1
InChIKeyDRRCYMZNEXPXFD-OAQYLSRUSA-N
XLogP2.43
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-phenylpropyl]-2-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]methyl]benzamide
CID 167924533
2-[[4-(1H-indol-5-yl)triazol-1-yl]methyl]-N-(2-methoxy-1-phenylethyl)benzamide
CID 166365579
N-[1-(3-fluorophenyl)-2-hydroxyethyl]-2-[(4-quinolin-5-yltriazol-1-yl)methyl]benzamide
CID 166365515
N-[3-hydroxy-1-(4-methoxyphenyl)propyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
CID 167890468
N-[2-amino-1-(3-bromophenyl)-2-oxoethyl]-2-[(4-isoquinolin-6-yltriazol-1-yl)methyl]benzamide
CID 166365583
2-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N-[(3-methylcyclobutyl)methyl]benzamide
CID 166398623
N-[(1R)-2-hydroxy-1-phenylethyl]-2-iodobenzamide
CID 103772803
2-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]pyridine-3-carboxamide
CID 103945105
N-(2-hydroxy-1-phenylethyl)-2-(methoxymethyl)benzamide
CID 63182538
3-amino-2-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 58736733
N-[(1S)-2-hydroxy-1-phenylethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 103945014
4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 141444513

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 167990413) is 2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is Nc1cc(-c2cn(Cc3ccccc3C(=O)N[C@H](CO)c3ccccc3)nn2)ccn1.
What is the InChIKey of 2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is DRRCYMZNEXPXFD-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N6O2/c24-22-12-17(10-11-25-22)20-14-29(28-27-20)13-18-8-4-5-9-19(18)23(31)26-21(15-30)16-6-2-1-3-7-16/h1-12,14,21,30H,13,15H2,(H2,24,25)(H,26,31)/t21-/m1/s1.
What are the key properties of 2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 414.47 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-amino-4-pyridinyl)triazol-1-yl]methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 167990413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).