4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide

C23H23N5O2 — CID 122431459

IUPAC4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccccc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H23N5O2/c1-2-30-21-14-19(16-7-4-3-5-8-16)27-20-13-17(10-11-18(20)21)23(29)24-12-6-9-22-25-15-26-28-22/h3-5,7-8,10-11,13-15H,2,6,9,12H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyCHZXKJJDHJFYPF-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.78
Rot. Bonds8

About 4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide

4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (PubChem CID 122431459) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
PubChem CID122431459
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccccc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H23N5O2/c1-2-30-21-14-19(16-7-4-3-5-8-16)27-20-13-17(10-11-18(20)21)23(29)24-12-6-9-22-25-15-26-28-22/h3-5,7-8,10-11,13-15H,2,6,9,12H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyCHZXKJJDHJFYPF-UHFFFAOYSA-N
XLogP3.78
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (CID 122431459) is 4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is CCOc1cc(-c2ccccc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12.
What is the InChIKey of 4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The InChIKey is CHZXKJJDHJFYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-2-30-21-14-19(16-7-4-3-5-8-16)27-20-13-17(10-11-18(20)21)23(29)24-12-6-9-22-25-15-26-28-22/h3-5,7-8,10-11,13-15H,2,6,9,12H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of 4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).