5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine

C23H24N6O — CID 70901925

IUPAC5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
SMILESCCCCOc1ccc(-c2cnnc(NCc3cc(-c4ccccc4)n[nH]3)n2)cc1
InChIInChI=1S/C23H24N6O/c1-2-3-13-30-20-11-9-18(10-12-20)22-16-25-29-23(26-22)24-15-19-14-21(28-27-19)17-7-5-4-6-8-17/h4-12,14,16H,2-3,13,15H2,1H3,(H,27,28)(H,24,26,29)
InChIKeyZFGPUQBKEMBZNX-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.72
Rot. Bonds9

About 5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine

5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine (PubChem CID 70901925) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
PubChem CID70901925
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
SMILESCCCCOc1ccc(-c2cnnc(NCc3cc(-c4ccccc4)n[nH]3)n2)cc1
InChIInChI=1S/C23H24N6O/c1-2-3-13-30-20-11-9-18(10-12-20)22-16-25-29-23(26-22)24-15-19-14-21(28-27-19)17-7-5-4-6-8-17/h4-12,14,16H,2-3,13,15H2,1H3,(H,27,28)(H,24,26,29)
InChIKeyZFGPUQBKEMBZNX-UHFFFAOYSA-N
XLogP4.72
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
CID 91429348
N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
CID 54847474
N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-(2-propan-2-yloxyphenyl)-1,2,4-triazin-3-amine
CID 68625783
5-(4-methoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine
CID 42512816
N-methyl-1-[3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methanamine
CID 54847044
5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
CID 46195453
5-(4-methoxyphenyl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazin-3-amine
CID 29089008
1-[3-[4-(2-ethoxyethoxy)phenyl]-1H-pyrazol-5-yl]-N-methylmethanamine
CID 54847503
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529574
N-[[3-(2-methylphenyl)-1H-pyrazol-5-yl]methyl]-5-naphthalen-1-yl-1,2,4-triazin-3-amine
CID 70901598
4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852303
3-chloro-5-(4-propoxyphenyl)-1,2,4-triazine
CID 82480729

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine (CID 70901925) is 5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine is CCCCOc1ccc(-c2cnnc(NCc3cc(-c4ccccc4)n[nH]3)n2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is ZFGPUQBKEMBZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-2-3-13-30-20-11-9-18(10-12-20)22-16-25-29-23(26-22)24-15-19-14-21(28-27-19)17-7-5-4-6-8-17/h4-12,14,16H,2-3,13,15H2,1H3,(H,27,28)(H,24,26,29).
What are the key properties of 5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine?
5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 400.49 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 70901925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).