N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C24H21N7O — CID 166874829

IUPACN-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESC#Cc1ccccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1
InChIInChI=1S/C24H21N7O/c1-3-17-7-4-5-8-19(17)14-27-24(32)18-9-6-10-20(13-18)26-15-22-29-30-23(31(22)2)21-11-12-25-16-28-21/h1,4-13,16,26H,14-15H2,2H3,(H,27,32)
InChIKeyAHCQVTHEWOPAJJ-UHFFFAOYSA-N
MW423.48 g/mol
LogP2.80
Rot. Bonds7

About N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 166874829) has the molecular formula C24H21N7O and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID166874829
Molecular FormulaC24H21N7O
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC NameN-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESC#Cc1ccccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1
InChIInChI=1S/C24H21N7O/c1-3-17-7-4-5-8-19(17)14-27-24(32)18-9-6-10-20(13-18)26-15-22-29-30-23(31(22)2)21-11-12-25-16-28-21/h1,4-13,16,26H,14-15H2,2H3,(H,27,32)
InChIKeyAHCQVTHEWOPAJJ-UHFFFAOYSA-N
XLogP2.80
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366260
N-[(2-methoxy-3-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579062
N-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579361
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 162366001
N-[(5-cyano-2-fluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579018
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(2-methylpyrrol-1-yl)-3-pyridinyl]methyl]benzamide
CID 166874878
N-(3,4-dihydro-1H-isochromen-5-ylmethyl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579150
N-[[2-(difluoromethoxy)-3-pyridinyl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162365574
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 166579215
N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366067
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide
CID 166579148
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]benzamide
CID 166578962

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 166874829) is N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is C#Cc1ccccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1.
What is the InChIKey of N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is AHCQVTHEWOPAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O/c1-3-17-7-4-5-8-19(17)14-27-24(32)18-9-6-10-20(13-18)26-15-22-29-30-23(31(22)2)21-11-12-25-16-28-21/h1,4-13,16,26H,14-15H2,2H3,(H,27,32).
What are the key properties of N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 423.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethynylphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 166874829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).