2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol

C19H18N6O3 — CID 51038406

IUPAC2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol
SMILESNc1nc2c3c(NCCO)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C19H18N6O3/c20-19-23-18-17-12(21-6-7-26)2-1-3-13(17)22-16(25(18)24-19)9-11-4-5-14-15(8-11)28-10-27-14/h1-5,8,21,26H,6-7,9-10H2,(H2,20,24)
InChIKeyCVMXDRJFHVAAAN-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-10-yl]amino]ethanol

2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol (PubChem CID 51038406) 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-10-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol
PubChem CID51038406
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-10-yl]amino]ethanol
SMILESNc1nc2c3c(NCCO)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C19H18N6O3/c20-19-23-18-17-12(21-6-7-26)2-1-3-13(17)22-16(25(18)24-19)9-11-4-5-14-15(8-11)28-10-27-14/h1-5,8,21,26H,6-7,9-10H2,(H2,20,24)
InChIKeyCVMXDRJFHVAAAN-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

Analyze 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol with MolForge

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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-10-yl]amino]ethanol?
The IUPAC name of 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol (CID 51038406) is 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-10-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-10-yl]amino]ethanol?
The canonical SMILES for 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol is Nc1nc2c3c(NCCO)cccc3nc(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-10-yl]amino]ethanol?
The InChIKey is CVMXDRJFHVAAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c20-19-23-18-17-12(21-6-7-26)2-1-3-13(17)22-16(25(18)24-19)9-11-4-5-14-15(8-11)28-10-27-14/h1-5,8,21,26H,6-7,9-10H2,(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-10-yl]amino]ethanol?
2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-10-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-10-yl]amino]ethanol is sourced from PubChem (CID 51038406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).