1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine

C26H25N9O — CID 17039227

IUPAC1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine
SMILESCOc1ccc(-n2nc(-c3nc(-c4ccccc4)n[nH]3)c(N3CCN(c4ccccn4)CC3)n2)cc1
InChIInChI=1S/C26H25N9O/c1-36-21-12-10-20(11-13-21)35-31-23(25-28-24(29-30-25)19-7-3-2-4-8-19)26(32-35)34-17-15-33(16-18-34)22-9-5-6-14-27-22/h2-14H,15-18H2,1H3,(H,28,29,30)
InChIKeyJMNOSCDLEAACEY-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.45
Rot. Bonds6

About 1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine

1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine (PubChem CID 17039227) has the molecular formula C26H25N9O and a molecular weight of 479.55 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine
PubChem CID17039227
Molecular FormulaC26H25N9O
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine
SMILESCOc1ccc(-n2nc(-c3nc(-c4ccccc4)n[nH]3)c(N3CCN(c4ccccn4)CC3)n2)cc1
InChIInChI=1S/C26H25N9O/c1-36-21-12-10-20(11-13-21)35-31-23(25-28-24(29-30-25)19-7-3-2-4-8-19)26(32-35)34-17-15-33(16-18-34)22-9-5-6-14-27-22/h2-14H,15-18H2,1H3,(H,28,29,30)
InChIKeyJMNOSCDLEAACEY-UHFFFAOYSA-N
XLogP3.45
TPSA100.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine (CID 17039227) is 1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine is COc1ccc(-n2nc(-c3nc(-c4ccccc4)n[nH]3)c(N3CCN(c4ccccn4)CC3)n2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine?
The InChIKey is JMNOSCDLEAACEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O/c1-36-21-12-10-20(11-13-21)35-31-23(25-28-24(29-30-25)19-7-3-2-4-8-19)26(32-35)34-17-15-33(16-18-34)22-9-5-6-14-27-22/h2-14H,15-18H2,1H3,(H,28,29,30).
What are the key properties of 1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine?
1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine has a molecular weight of 479.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-5-(3-phenyl-1H-1,2,4-triazol-5-yl)triazol-4-yl]-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 17039227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).