[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine

C12H13ClN4O2 — CID 62053944

IUPAC[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2cc(Cl)c3c(c2)OCCO3)nn1
InChIInChI=1S/C12H13ClN4O2/c13-10-3-8(4-11-12(10)19-2-1-18-11)6-17-7-9(5-14)15-16-17/h3-4,7H,1-2,5-6,14H2
InChIKeyAVOLFOMKJHEOPJ-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.21
Rot. Bonds3

About [1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine

[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine (PubChem CID 62053944) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is [1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine
PubChem CID62053944
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2cc(Cl)c3c(c2)OCCO3)nn1
InChIInChI=1S/C12H13ClN4O2/c13-10-3-8(4-11-12(10)19-2-1-18-11)6-17-7-9(5-14)15-16-17/h3-4,7H,1-2,5-6,14H2
InChIKeyAVOLFOMKJHEOPJ-UHFFFAOYSA-N
XLogP1.21
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine 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 [1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine (CID 62053944) is [1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine is NCc1cn(Cc2cc(Cl)c3c(c2)OCCO3)nn1.
What is the InChIKey of [1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine?
The InChIKey is AVOLFOMKJHEOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c13-10-3-8(4-11-12(10)19-2-1-18-11)6-17-7-9(5-14)15-16-17/h3-4,7H,1-2,5-6,14H2.
What are the key properties of [1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine?
[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine has a molecular weight of 280.72 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 62053944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).