2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol

C19H18N6O3 — CID 50938552

IUPAC2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol
SMILESNc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C19H18N6O3/c20-19-23-18-13-3-2-12(21-5-6-26)9-14(13)22-17(25(18)24-19)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,21,26H,5-6,8,10H2,(H2,20,24)
InChIKeyQPVNTDBWWRFMIC-UHFFFAOYSA-N
MW378.39 g/mol
LogP1.58
Rot. Bonds5

About 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol

2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol (PubChem CID 50938552) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol
PubChem CID50938552
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol
SMILESNc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C19H18N6O3/c20-19-23-18-13-3-2-12(21-5-6-26)9-14(13)22-17(25(18)24-19)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,21,26H,5-6,8,10H2,(H2,20,24)
InChIKeyQPVNTDBWWRFMIC-UHFFFAOYSA-N
XLogP1.58
TPSA119.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol?
The IUPAC name of 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol (CID 50938552) is 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol?
The canonical SMILES for 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol is Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1.
What is the InChIKey of 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol?
The InChIKey is QPVNTDBWWRFMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c20-19-23-18-13-3-2-12(21-5-6-26)9-14(13)22-17(25(18)24-19)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,21,26H,5-6,8,10H2,(H2,20,24).
What are the key properties of 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol?
2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol has a molecular weight of 378.39 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol is sourced from PubChem (CID 50938552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).