5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C19H17N3O4 — CID 69453793

IUPAC5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCOc1cc2c(CO)cc3n[nH]c(=O)n3c2cc1-c1cccc(CO)c1
InChIInChI=1S/C19H17N3O4/c1-26-17-8-14-13(10-24)6-18-20-21-19(25)22(18)16(14)7-15(17)12-4-2-3-11(5-12)9-23/h2-8,23-24H,9-10H2,1H3,(H,21,25)
InChIKeyFPUZYQDXSFXXTQ-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.84
Rot. Bonds4

About 5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69453793) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69453793
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCOc1cc2c(CO)cc3n[nH]c(=O)n3c2cc1-c1cccc(CO)c1
InChIInChI=1S/C19H17N3O4/c1-26-17-8-14-13(10-24)6-18-20-21-19(25)22(18)16(14)7-15(17)12-4-2-3-11(5-12)9-23/h2-8,23-24H,9-10H2,1H3,(H,21,25)
InChIKeyFPUZYQDXSFXXTQ-UHFFFAOYSA-N
XLogP1.84
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69453793) is 5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is COc1cc2c(CO)cc3n[nH]c(=O)n3c2cc1-c1cccc(CO)c1.
What is the InChIKey of 5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is FPUZYQDXSFXXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-26-17-8-14-13(10-24)6-18-20-21-19(25)22(18)16(14)7-15(17)12-4-2-3-11(5-12)9-23/h2-8,23-24H,9-10H2,1H3,(H,21,25).
What are the key properties of 5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 351.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-8-[3-(hydroxymethyl)phenyl]-7-methoxy-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69453793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).