N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide

C18H16N4O3S — CID 69453892

IUPACN-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESO=C(NCCCO)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C18H16N4O3S/c23-6-1-5-19-17(24)14-9-16-20-21-18(25)22(16)15-8-11(2-3-13(14)15)12-4-7-26-10-12/h2-4,7-10,23H,1,5-6H2,(H,19,24)(H,21,25)
InChIKeyWDBNOVIAFLSQQA-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.02
Rot. Bonds5

About N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide

N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (PubChem CID 69453892) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
PubChem CID69453892
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC NameN-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
SMILESO=C(NCCCO)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C18H16N4O3S/c23-6-1-5-19-17(24)14-9-16-20-21-18(25)22(16)15-8-11(2-3-13(14)15)12-4-7-26-10-12/h2-4,7-10,23H,1,5-6H2,(H,19,24)(H,21,25)
InChIKeyWDBNOVIAFLSQQA-UHFFFAOYSA-N
XLogP2.02
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide (CID 69453892) is N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is O=C(NCCCO)c1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12.
What is the InChIKey of N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
The InChIKey is WDBNOVIAFLSQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c23-6-1-5-19-17(24)14-9-16-20-21-18(25)22(16)15-8-11(2-3-13(14)15)12-4-7-26-10-12/h2-4,7-10,23H,1,5-6H2,(H,19,24)(H,21,25).
What are the key properties of N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide?
N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide has a molecular weight of 368.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide is sourced from PubChem (CID 69453892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).