1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline

C17H11N3O2 — CID 625794

IUPAC1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESc1ccc2c(c1)ccc1nnc(-c3ccc4c(c3)OCO4)n12
InChIInChI=1S/C17H11N3O2/c1-2-4-13-11(3-1)6-8-16-18-19-17(20(13)16)12-5-7-14-15(9-12)22-10-21-14/h1-9H,10H2
InChIKeyHJPMCRSXEXTVRQ-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.28
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline

1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 625794) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID625794
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESc1ccc2c(c1)ccc1nnc(-c3ccc4c(c3)OCO4)n12
InChIInChI=1S/C17H11N3O2/c1-2-4-13-11(3-1)6-8-16-18-19-17(20(13)16)12-5-7-14-15(9-12)22-10-21-14/h1-9H,10H2
InChIKeyHJPMCRSXEXTVRQ-UHFFFAOYSA-N
XLogP3.28
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[2-Amino-5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazolin-8-Yl]amino}ethanol
CID 50938552
2-{[(2z)-5-(1,3-Benzodioxol-5-Ylmethyl)-8-Fluoro-2-Imino-2,3-Dihydro[1,2,4]triazolo[1,5-C]quinazolin-10-Yl]amino}ethanol
CID 51035661
2-Amino-5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazoline-8-Sulfonamide
CID 51036678
5-(1,3-Benzodioxol-5-Ylmethyl)-10-Fluoro[1,2,4]triazolo[1,5-C]quinazolin-2-Amine
CID 51037112
5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazolin-2-Amine
CID 68106001
1,3-Benzodioxole-5-carbaldehyde 2-quinolinylhydrazone
CID 5335051
5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
CID 75277381
5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
CID 75277379
3-[[5-(1,3-Benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol
CID 118706214
5-(3,4-Dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1241324
5-Butyl-2-(4-methoxy-phenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 17863152
5-(1,3-Benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
CID 51036677

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline (CID 625794) is 1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline is c1ccc2c(c1)ccc1nnc(-c3ccc4c(c3)OCO4)n12.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is HJPMCRSXEXTVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2/c1-2-4-13-11(3-1)6-8-16-18-19-17(20(13)16)12-5-7-14-15(9-12)22-10-21-14/h1-9H,10H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline?
1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 289.29 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 625794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).