1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid

C26H28N6O3 — CID 164592623

IUPAC1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid
SMILESCC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1.CC(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H16N6O.C10H12O2/c1-11(23)12-4-3-5-13(8-12)18-9-15-20-21-16(22(15)2)14-6-7-17-10-19-14;1-7(2)8-4-3-5-9(6-8)10(11)12/h3-8,10,18H,9H2,1-2H3;3-7H,1-2H3,(H,11,12)
InChIKeyQKWYGCOYJMNCRZ-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.59
Rot. Bonds7

About 1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid

1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid (PubChem CID 164592623) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid
PubChem CID164592623
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid
SMILESCC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1.CC(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C16H16N6O.C10H12O2/c1-11(23)12-4-3-5-13(8-12)18-9-15-20-21-16(22(15)2)14-6-7-17-10-19-14;1-7(2)8-4-3-5-9(6-8)10(11)12/h3-8,10,18H,9H2,1-2H3;3-7H,1-2H3,(H,11,12)
InChIKeyQKWYGCOYJMNCRZ-UHFFFAOYSA-N
XLogP4.59
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid
CID 164592503
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
CID 166579002
N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579252
(5S)-5-[3-(hydroxymethyl)phenyl]-1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]hexan-1-one
CID 167192892
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1-phenylcyclopropyl)benzamide
CID 166579415
N-[2-(1-methylpyrazol-4-yl)propan-2-yl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366110
N-[[2-(2-methylpropyl)pyrazol-3-yl]methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579401
N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366260
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 166579215
N-(3-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579458
N-[(4-methoxyphenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 162366067
N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579347

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid?
The IUPAC name of 1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid (CID 164592623) is 1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid.
What is the SMILES notation for 1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid?
The canonical SMILES for 1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid is CC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1.CC(C)c1cccc(C(=O)O)c1.
What is the InChIKey of 1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid?
The InChIKey is QKWYGCOYJMNCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O.C10H12O2/c1-11(23)12-4-3-5-13(8-12)18-9-15-20-21-16(22(15)2)14-6-7-17-10-19-14;1-7(2)8-4-3-5-9(6-8)10(11)12/h3-8,10,18H,9H2,1-2H3;3-7H,1-2H3,(H,11,12).
What are the key properties of 1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid?
1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid has a molecular weight of 472.55 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid is sourced from PubChem (CID 164592623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).