2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline

C24H15N5 — CID 71611771

IUPAC2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline
SMILESC(#Cc1ccc2ccccc2n1)c1ccc(-n2ncnc2-c2ccncc2)cc1
InChIInChI=1S/C24H15N5/c1-2-4-23-19(3-1)8-10-21(28-23)9-5-18-6-11-22(12-7-18)29-24(26-17-27-29)20-13-15-25-16-14-20/h1-4,6-8,10-17H
InChIKeyPNUOQLQWZPOHAJ-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.28
Rot. Bonds2

About 2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline

2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline (PubChem CID 71611771) has the molecular formula C24H15N5 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline.

Molecular Properties

Compound Name2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline
PubChem CID71611771
Molecular FormulaC24H15N5
Molecular Weight373.42 g/mol
Exact Mass373.13
IUPAC Name2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline
SMILESC(#Cc1ccc2ccccc2n1)c1ccc(-n2ncnc2-c2ccncc2)cc1
InChIInChI=1S/C24H15N5/c1-2-4-23-19(3-1)8-10-21(28-23)9-5-18-6-11-22(12-7-18)29-24(26-17-27-29)20-13-15-25-16-14-20/h1-4,6-8,10-17H
InChIKeyPNUOQLQWZPOHAJ-UHFFFAOYSA-N
XLogP4.28
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline?
The IUPAC name of 2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline (CID 71611771) is 2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline.
What is the SMILES notation for 2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline?
The canonical SMILES for 2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline is C(#Cc1ccc2ccccc2n1)c1ccc(-n2ncnc2-c2ccncc2)cc1.
What is the InChIKey of 2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline?
The InChIKey is PNUOQLQWZPOHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N5/c1-2-4-23-19(3-1)8-10-21(28-23)9-5-18-6-11-22(12-7-18)29-24(26-17-27-29)20-13-15-25-16-14-20/h1-4,6-8,10-17H.
What are the key properties of 2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline?
2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline has a molecular weight of 373.42 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]ethynyl]quinoline is sourced from PubChem (CID 71611771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).