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

C19H17N5O3 — CID 118706214

IUPAC3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol
SMILESOCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIInChI=1S/C19H17N5O3/c25-7-1-6-20-13-3-4-14-15(9-13)23-18(24-19(14)21-10-22-24)12-2-5-16-17(8-12)27-11-26-16/h2-5,8-10,20,25H,1,6-7,11H2
InChIKeyGIAVVFIPFBOBRR-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.47
Rot. Bonds5

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

3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol (PubChem CID 118706214) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol
PubChem CID118706214
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol
SMILESOCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21
InChIInChI=1S/C19H17N5O3/c25-7-1-6-20-13-3-4-14-15(9-13)23-18(24-19(14)21-10-22-24)12-2-5-16-17(8-12)27-11-26-16/h2-5,8-10,20,25H,1,6-7,11H2
InChIKeyGIAVVFIPFBOBRR-UHFFFAOYSA-N
XLogP2.47
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-N-(3-methyl-1H-indazol-6-yl)quinazolin-4-amine
CID 24949544
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
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
Benzo[1,3]dioxol-5-ylmethyl-quinazolin-4-yl-amine
CID 10356247
GlyTouCan:G46756UD
CID 46916178
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-4-quinazolinamine
CID 1490272
5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
CID 75277381
2-[[2-amino-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-10-yl]amino]ethanol
CID 75277383
5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
CID 75277379
N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-4-quinazolinamine
CID 1713

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol (CID 118706214) is 3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol is OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21.
What is the InChIKey of 3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol?
The InChIKey is GIAVVFIPFBOBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c25-7-1-6-20-13-3-4-14-15(9-13)23-18(24-19(14)21-10-22-24)12-2-5-16-17(8-12)27-11-26-16/h2-5,8-10,20,25H,1,6-7,11H2.
What are the key properties of 3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol?
3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol has a molecular weight of 363.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]propan-1-ol is sourced from PubChem (CID 118706214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).