N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine

C18H17N5O2 — CID 71461087

IUPACN-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine
SMILESCOc1ccccc1CNc1ccc2c(c1)n1ncc(C)c1n[n+]2[O-]
InChIInChI=1S/C18H17N5O2/c1-12-10-20-22-16-9-14(7-8-15(16)23(24)21-18(12)22)19-11-13-5-3-4-6-17(13)25-2/h3-10,19H,11H2,1-2H3
InChIKeyWRLYBFVBKJJANB-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.45
Rot. Bonds4

About N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine

N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine (PubChem CID 71461087) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine
PubChem CID71461087
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC NameN-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine
SMILESCOc1ccccc1CNc1ccc2c(c1)n1ncc(C)c1n[n+]2[O-]
InChIInChI=1S/C18H17N5O2/c1-12-10-20-22-16-9-14(7-8-15(16)23(24)21-18(12)22)19-11-13-5-3-4-6-17(13)25-2/h3-10,19H,11H2,1-2H3
InChIKeyWRLYBFVBKJJANB-UHFFFAOYSA-N
XLogP2.45
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine (CID 71461087) is N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine is COc1ccccc1CNc1ccc2c(c1)n1ncc(C)c1n[n+]2[O-].
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine?
The InChIKey is WRLYBFVBKJJANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-12-10-20-22-16-9-14(7-8-15(16)23(24)21-18(12)22)19-11-13-5-3-4-6-17(13)25-2/h3-10,19H,11H2,1-2H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine?
N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine has a molecular weight of 335.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-3-methyl-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-8-amine is sourced from PubChem (CID 71461087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).