2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol

C19H17FN6O3 — CID 51035661

IUPAC2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol
SMILESNc1nc2c3c(NCCO)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,22,27H,3-4,6,9H2,(H2,21,25)
InChIKeyVTYBTDCJZWSDTA-UHFFFAOYSA-N
MW396.38 g/mol
LogP1.72
Rot. Bonds5

About 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol

2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol (PubChem CID 51035661) has the molecular formula C19H17FN6O3 and a molecular weight of 396.38 g/mol. Its IUPAC name is 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol
PubChem CID51035661
Molecular FormulaC19H17FN6O3
Molecular Weight396.38 g/mol
Exact Mass396.13
IUPAC Name2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol
SMILESNc1nc2c3c(NCCO)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,22,27H,3-4,6,9H2,(H2,21,25)
InChIKeyVTYBTDCJZWSDTA-UHFFFAOYSA-N
XLogP1.72
TPSA119.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.72
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)-8-fluoro-[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)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol (CID 51035661) is 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[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)-8-fluoro-[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)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol is Nc1nc2c3c(NCCO)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1.
What is the InChIKey of 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol?
The InChIKey is VTYBTDCJZWSDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,22,27H,3-4,6,9H2,(H2,21,25).
What are the key properties of 2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol?
2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol has a molecular weight of 396.38 g/mol, XLogP of 1.72, 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)-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol is sourced from PubChem (CID 51035661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).