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

C23H22ClN5O2 — CID 122431474

IUPAC2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H22ClN5O2/c1-2-31-21-13-19(15-5-8-17(24)9-6-15)28-20-12-16(7-10-18(20)21)23(30)25-11-3-4-22-26-14-27-29-22/h5-10,12-14H,2-4,11H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyHIBZWYQBKWWJJI-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.43
Rot. Bonds8

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

2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (PubChem CID 122431474) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
PubChem CID122431474
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H22ClN5O2/c1-2-31-21-13-19(15-5-8-17(24)9-6-15)28-20-12-16(7-10-18(20)21)23(30)25-11-3-4-22-26-14-27-29-22/h5-10,12-14H,2-4,11H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyHIBZWYQBKWWJJI-UHFFFAOYSA-N
XLogP4.43
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.43
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 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (CID 122431474) is 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is CCOc1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12.
What is the InChIKey of 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The InChIKey is HIBZWYQBKWWJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-2-31-21-13-19(15-5-8-17(24)9-6-15)28-20-12-16(7-10-18(20)21)23(30)25-11-3-4-22-26-14-27-29-22/h5-10,12-14H,2-4,11H2,1H3,(H,25,30)(H,26,27,29).
What are the key properties of 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide has a molecular weight of 435.92 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).