N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine

C23H20N8 — CID 54584595

IUPACN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine
SMILESCc1nc(C)n(-c2ccc(Nc3cc(-c4ccn(-c5ccccn5)n4)ccn3)cc2)n1
InChIInChI=1S/C23H20N8/c1-16-26-17(2)31(28-16)20-8-6-19(7-9-20)27-22-15-18(10-13-24-22)21-11-14-30(29-21)23-5-3-4-12-25-23/h3-15H,1-2H3,(H,24,27)
InChIKeyLWJDVAGCFGXIRL-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.27
Rot. Bonds5

About N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine (PubChem CID 54584595) has the molecular formula C23H20N8 and a molecular weight of 408.47 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine
PubChem CID54584595
Molecular FormulaC23H20N8
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine
SMILESCc1nc(C)n(-c2ccc(Nc3cc(-c4ccn(-c5ccccn5)n4)ccn3)cc2)n1
InChIInChI=1S/C23H20N8/c1-16-26-17(2)31(28-16)20-8-6-19(7-9-20)27-22-15-18(10-13-24-22)21-11-14-30(29-21)23-5-3-4-12-25-23/h3-15H,1-2H3,(H,24,27)
InChIKeyLWJDVAGCFGXIRL-UHFFFAOYSA-N
XLogP4.27
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine (CID 54584595) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine is Cc1nc(C)n(-c2ccc(Nc3cc(-c4ccn(-c5ccccn5)n4)ccn3)cc2)n1.
What is the InChIKey of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is LWJDVAGCFGXIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8/c1-16-26-17(2)31(28-16)20-8-6-19(7-9-20)27-22-15-18(10-13-24-22)21-11-14-30(29-21)23-5-3-4-12-25-23/h3-15H,1-2H3,(H,24,27).
What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine?
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 408.47 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-(1-pyridin-2-ylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 54584595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).