N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine

C23H23N5 — CID 57339843

IUPACN-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
SMILESCC(C)(C)c1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1
InChIInChI=1S/C23H23N5/c1-23(2,3)17-8-10-19(11-9-17)28-16-25-22(27-28)20-6-4-5-7-21(20)26-18-12-14-24-15-13-18/h4-16H,1-3H3,(H,24,26)
InChIKeyIISPVGXKASVSOE-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.37
Rot. Bonds4

About N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine

N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine (PubChem CID 57339843) has the molecular formula C23H23N5 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
PubChem CID57339843
Molecular FormulaC23H23N5
Molecular Weight369.47 g/mol
Exact Mass369.20
IUPAC NameN-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
SMILESCC(C)(C)c1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1
InChIInChI=1S/C23H23N5/c1-23(2,3)17-8-10-19(11-9-17)28-16-25-22(27-28)20-6-4-5-7-21(20)26-18-12-14-24-15-13-18/h4-16H,1-3H3,(H,24,26)
InChIKeyIISPVGXKASVSOE-UHFFFAOYSA-N
XLogP5.37
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ML323
CID 60167849
Unc569
CID 53355503
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 24905152
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
N-(4-isopropylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 5308416
2,4-Disubstituted Pyrimidine 2c
CID 5329416
4-[6-(4-Methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329456
Pyrazolo[1,5-a]pyrimidine, 3-phenyl-6-(4-pyridinyl)-
CID 5329460
2-{3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl}pyridine
CID 5329461
N-(4-propan-2-ylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 6539364

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The IUPAC name of N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine (CID 57339843) is N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine.
What is the SMILES notation for N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The canonical SMILES for N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine is CC(C)(C)c1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1.
What is the InChIKey of N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The InChIKey is IISPVGXKASVSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5/c1-23(2,3)17-8-10-19(11-9-17)28-16-25-22(27-28)20-6-4-5-7-21(20)26-18-12-14-24-15-13-18/h4-16H,1-3H3,(H,24,26).
What are the key properties of N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine has a molecular weight of 369.47 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine is sourced from PubChem (CID 57339843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).