7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine

C12H16N4O3 — CID 51355131

IUPAC7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine
SMILESCCCOCNc1nc2ccc(OC)cc2[n+]([O-])n1
InChIInChI=1S/C12H16N4O3/c1-3-6-19-8-13-12-14-10-5-4-9(18-2)7-11(10)16(17)15-12/h4-5,7H,3,6,8H2,1-2H3,(H,13,14,15)
InChIKeyNTIDZFGKHHKFMT-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.07
Rot. Bonds6

About 7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine

7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 51355131) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

Compound Name7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine
PubChem CID51355131
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine
SMILESCCCOCNc1nc2ccc(OC)cc2[n+]([O-])n1
InChIInChI=1S/C12H16N4O3/c1-3-6-19-8-13-12-14-10-5-4-9(18-2)7-11(10)16(17)15-12/h4-5,7H,3,6,8H2,1-2H3,(H,13,14,15)
InChIKeyNTIDZFGKHHKFMT-UHFFFAOYSA-N
XLogP1.07
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine?
The IUPAC name of 7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine (CID 51355131) is 7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine.
What is the SMILES notation for 7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine?
The canonical SMILES for 7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine is CCCOCNc1nc2ccc(OC)cc2[n+]([O-])n1.
What is the InChIKey of 7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine?
The InChIKey is NTIDZFGKHHKFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-3-6-19-8-13-12-14-10-5-4-9(18-2)7-11(10)16(17)15-12/h4-5,7H,3,6,8H2,1-2H3,(H,13,14,15).
What are the key properties of 7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine?
7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 264.28 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-oxido-N-(propoxymethyl)-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 51355131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).