(6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene

C17H11ClN6O2 — CID 91895910

IUPAC(6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene
SMILESClc1cc2c(cc1C/N=N/c1nnc3c(n1)[nH]c1ccccc13)OCO2
InChIInChI=1S/C17H11ClN6O2/c18-11-6-14-13(25-8-26-14)5-9(11)7-19-23-17-21-16-15(22-24-17)10-3-1-2-4-12(10)20-16/h1-6H,7-8H2,(H,20,21,24)/b23-19+
InChIKeySCTVRXQQPWBIGS-FCDQGJHFSA-N
MW366.77 g/mol
LogP4.17
Rot. Bonds3

About (6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene

(6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene (PubChem CID 91895910) has the molecular formula C17H11ClN6O2 and a molecular weight of 366.77 g/mol. Its IUPAC name is (6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene.

Molecular Properties

Compound Name(6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene
PubChem CID91895910
Molecular FormulaC17H11ClN6O2
Molecular Weight366.77 g/mol
Exact Mass366.06
IUPAC Name(6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene
SMILESClc1cc2c(cc1C/N=N/c1nnc3c(n1)[nH]c1ccccc13)OCO2
InChIInChI=1S/C17H11ClN6O2/c18-11-6-14-13(25-8-26-14)5-9(11)7-19-23-17-21-16-15(22-24-17)10-3-1-2-4-12(10)20-16/h1-6H,7-8H2,(H,20,21,24)/b23-19+
InChIKeySCTVRXQQPWBIGS-FCDQGJHFSA-N
XLogP4.17
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene?
The IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene (CID 91895910) is (6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene.
What is the SMILES notation for (6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene?
The canonical SMILES for (6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene is Clc1cc2c(cc1C/N=N/c1nnc3c(n1)[nH]c1ccccc13)OCO2.
What is the InChIKey of (6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene?
The InChIKey is SCTVRXQQPWBIGS-FCDQGJHFSA-N. The full InChI is InChI=1S/C17H11ClN6O2/c18-11-6-14-13(25-8-26-14)5-9(11)7-19-23-17-21-16-15(22-24-17)10-3-1-2-4-12(10)20-16/h1-6H,7-8H2,(H,20,21,24)/b23-19+.
What are the key properties of (6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene?
(6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene has a molecular weight of 366.77 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,3-benzodioxol-5-yl)methyl-(5H-[1,2,4]triazino[5,6-b]indol-3-yl)diazene is sourced from PubChem (CID 91895910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).