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

C25H26N6 — CID 46195453

IUPAC5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
SMILESc1ccc(-c2cc(CNc3nncc(-c4ccccc4C4CCCCC4)n3)[nH]n2)cc1
InChIInChI=1S/C25H26N6/c1-3-9-18(10-4-1)21-13-7-8-14-22(21)24-17-27-31-25(28-24)26-16-20-15-23(30-29-20)19-11-5-2-6-12-19/h2,5-8,11-15,17-18H,1,3-4,9-10,16H2,(H,29,30)(H,26,28,31)
InChIKeyIGDRCUWLIFSHQG-UHFFFAOYSA-N
MW410.53 g/mol
LogP5.59
Rot. Bonds6

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

5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine (PubChem CID 46195453) has the molecular formula C25H26N6 and a molecular weight of 410.53 g/mol. Its IUPAC name is 5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
PubChem CID46195453
Molecular FormulaC25H26N6
Molecular Weight410.53 g/mol
Exact Mass410.22
IUPAC Name5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
SMILESc1ccc(-c2cc(CNc3nncc(-c4ccccc4C4CCCCC4)n3)[nH]n2)cc1
InChIInChI=1S/C25H26N6/c1-3-9-18(10-4-1)21-13-7-8-14-22(21)24-17-27-31-25(28-24)26-16-20-15-23(30-29-20)19-11-5-2-6-12-19/h2,5-8,11-15,17-18H,1,3-4,9-10,16H2,(H,29,30)(H,26,28,31)
InChIKeyIGDRCUWLIFSHQG-UHFFFAOYSA-N
XLogP5.59
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine (CID 46195453) is 5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine is c1ccc(-c2cc(CNc3nncc(-c4ccccc4C4CCCCC4)n3)[nH]n2)cc1.
What is the InChIKey of 5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is IGDRCUWLIFSHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6/c1-3-9-18(10-4-1)21-13-7-8-14-22(21)24-17-27-31-25(28-24)26-16-20-15-23(30-29-20)19-11-5-2-6-12-19/h2,5-8,11-15,17-18H,1,3-4,9-10,16H2,(H,29,30)(H,26,28,31).
What are the key properties of 5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine?
5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 410.53 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 46195453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).