6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline

C27H21N7 — CID 167366865

IUPAC6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline
SMILESCc1cccc(-c2nnn(Cc3ccccc3)c2-c2ccc3ncc(-c4cn[nH]c4)cc3c2)n1
InChIInChI=1S/C27H21N7/c1-18-6-5-9-25(31-18)26-27(34(33-32-26)17-19-7-3-2-4-8-19)20-10-11-24-21(12-20)13-22(14-28-24)23-15-29-30-16-23/h2-16H,17H2,1H3,(H,29,30)
InChIKeyWLBNHEZRLMXOPV-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.30
Rot. Bonds5

About 6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline

6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline (PubChem CID 167366865) has the molecular formula C27H21N7 and a molecular weight of 443.51 g/mol. Its IUPAC name is 6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline.

Molecular Properties

Compound Name6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline
PubChem CID167366865
Molecular FormulaC27H21N7
Molecular Weight443.51 g/mol
Exact Mass443.19
IUPAC Name6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline
SMILESCc1cccc(-c2nnn(Cc3ccccc3)c2-c2ccc3ncc(-c4cn[nH]c4)cc3c2)n1
InChIInChI=1S/C27H21N7/c1-18-6-5-9-25(31-18)26-27(34(33-32-26)17-19-7-3-2-4-8-19)20-10-11-24-21(12-20)13-22(14-28-24)23-15-29-30-16-23/h2-16H,17H2,1H3,(H,29,30)
InChIKeyWLBNHEZRLMXOPV-UHFFFAOYSA-N
XLogP5.30
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline?
The IUPAC name of 6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline (CID 167366865) is 6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline.
What is the SMILES notation for 6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline?
The canonical SMILES for 6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline is Cc1cccc(-c2nnn(Cc3ccccc3)c2-c2ccc3ncc(-c4cn[nH]c4)cc3c2)n1.
What is the InChIKey of 6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline?
The InChIKey is WLBNHEZRLMXOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7/c1-18-6-5-9-25(31-18)26-27(34(33-32-26)17-19-7-3-2-4-8-19)20-10-11-24-21(12-20)13-22(14-28-24)23-15-29-30-16-23/h2-16H,17H2,1H3,(H,29,30).
What are the key properties of 6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline?
6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline has a molecular weight of 443.51 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-benzyl-5-(6-methyl-2-pyridinyl)triazol-4-yl]-3-(1H-pyrazol-4-yl)quinoline is sourced from PubChem (CID 167366865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).