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

C26H22N6O — CID 91429348

IUPAC5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
SMILESc1ccc(COc2cccc(-c3cnnc(NCc4cc(-c5ccccc5)n[nH]4)n3)c2)cc1
InChIInChI=1S/C26H22N6O/c1-3-8-19(9-4-1)18-33-23-13-7-12-21(14-23)25-17-28-32-26(29-25)27-16-22-15-24(31-30-22)20-10-5-2-6-11-20/h1-15,17H,16,18H2,(H,30,31)(H,27,29,32)
InChIKeyCHUJETWYLXAFPN-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.12
Rot. Bonds8

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

5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine (PubChem CID 91429348) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
PubChem CID91429348
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
SMILESc1ccc(COc2cccc(-c3cnnc(NCc4cc(-c5ccccc5)n[nH]4)n3)c2)cc1
InChIInChI=1S/C26H22N6O/c1-3-8-19(9-4-1)18-33-23-13-7-12-21(14-23)25-17-28-32-26(29-25)27-16-22-15-24(31-30-22)20-10-5-2-6-11-20/h1-15,17H,16,18H2,(H,30,31)(H,27,29,32)
InChIKeyCHUJETWYLXAFPN-UHFFFAOYSA-N
XLogP5.12
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine (CID 91429348) is 5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine is c1ccc(COc2cccc(-c3cnnc(NCc4cc(-c5ccccc5)n[nH]4)n3)c2)cc1.
What is the InChIKey of 5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is CHUJETWYLXAFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c1-3-8-19(9-4-1)18-33-23-13-7-12-21(14-23)25-17-28-32-26(29-25)27-16-22-15-24(31-30-22)20-10-5-2-6-11-20/h1-15,17H,16,18H2,(H,30,31)(H,27,29,32).
What are the key properties of 5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine?
5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 434.50 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylmethoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 91429348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).