N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine

C11H12N6O2 — CID 90684907

IUPACN-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCc1cc(NC2=N[NH+]([O-])c3ccccc3[NH+]2[O-])n[nH]1
InChIInChI=1S/C11H12N6O2/c1-7-6-10(14-13-7)12-11-15-17(19)9-5-3-2-4-8(9)16(11)18/h2-6,16-17H,1H3,(H2,12,13,14,15)
InChIKeyGJTQQEFYEBXKDC-UHFFFAOYSA-N
MW260.26 g/mol
LogP-0.86
Rot. Bonds1

About N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine

N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 90684907) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound NameN-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID90684907
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC NameN-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCc1cc(NC2=N[NH+]([O-])c3ccccc3[NH+]2[O-])n[nH]1
InChIInChI=1S/C11H12N6O2/c1-7-6-10(14-13-7)12-11-15-17(19)9-5-3-2-4-8(9)16(11)18/h2-6,16-17H,1H3,(H2,12,13,14,15)
InChIKeyGJTQQEFYEBXKDC-UHFFFAOYSA-N
XLogP-0.86
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine (CID 90684907) is N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine is Cc1cc(NC2=N[NH+]([O-])c3ccccc3[NH+]2[O-])n[nH]1.
What is the InChIKey of N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is GJTQQEFYEBXKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-7-6-10(14-13-7)12-11-15-17(19)9-5-3-2-4-8(9)16(11)18/h2-6,16-17H,1H3,(H2,12,13,14,15).
What are the key properties of N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine?
N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 260.26 g/mol, XLogP of -0.86, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1H-pyrazol-3-yl)-1,4-dioxido-1,4-dihydro-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 90684907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).