2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide

C21H20N6O4 — CID 51038171

IUPAC2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide
SMILESNc1nc2c3ccc(C(=O)NCCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C21H20N6O4/c22-21-25-19-14-4-3-13(20(29)23-6-1-7-28)10-15(14)24-18(27(19)26-21)9-12-2-5-16-17(8-12)31-11-30-16/h2-5,8,10,28H,1,6-7,9,11H2,(H2,22,26)(H,23,29)
InChIKeyMBNCTAZUUZKCMD-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.29
Rot. Bonds6

About 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide

2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide (PubChem CID 51038171) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide
PubChem CID51038171
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide
SMILESNc1nc2c3ccc(C(=O)NCCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C21H20N6O4/c22-21-25-19-14-4-3-13(20(29)23-6-1-7-28)10-15(14)24-18(27(19)26-21)9-12-2-5-16-17(8-12)31-11-30-16/h2-5,8,10,28H,1,6-7,9,11H2,(H2,22,26)(H,23,29)
InChIKeyMBNCTAZUUZKCMD-UHFFFAOYSA-N
XLogP1.29
TPSA136.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide?
The IUPAC name of 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide (CID 51038171) is 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide.
What is the SMILES notation for 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide?
The canonical SMILES for 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide is Nc1nc2c3ccc(C(=O)NCCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1.
What is the InChIKey of 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide?
The InChIKey is MBNCTAZUUZKCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c22-21-25-19-14-4-3-13(20(29)23-6-1-7-28)10-15(14)24-18(27(19)26-21)9-12-2-5-16-17(8-12)31-11-30-16/h2-5,8,10,28H,1,6-7,9,11H2,(H2,22,26)(H,23,29).
What are the key properties of 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide?
2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide has a molecular weight of 420.43 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-c]quinazoline-8-carboxamide is sourced from PubChem (CID 51038171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).