cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium

C21H25N4O+ — CID 9318213

IUPACcyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](Cn2nnc3ccccc3c2=O)C2CC2)cc1
InChIInChI=1S/C21H24N4O/c1-15(2)17-9-7-16(8-10-17)13-24(18-11-12-18)14-25-21(26)19-5-3-4-6-20(19)22-23-25/h3-10,15,18H,11-14H2,1-2H3/p+1
InChIKeyZTWAHDKKORXWJE-UHFFFAOYSA-O
MW349.46 g/mol
LogP2.12
Rot. Bonds6

About cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium

cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium (PubChem CID 9318213) has the molecular formula C21H25N4O+ and a molecular weight of 349.46 g/mol. Its IUPAC name is cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
PubChem CID9318213
Molecular FormulaC21H25N4O+
Molecular Weight349.46 g/mol
Exact Mass349.20
IUPAC Namecyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
SMILESCC(C)c1ccc(C[NH+](Cn2nnc3ccccc3c2=O)C2CC2)cc1
InChIInChI=1S/C21H24N4O/c1-15(2)17-9-7-16(8-10-17)13-24(18-11-12-18)14-25-21(26)19-5-3-4-6-20(19)22-23-25/h3-10,15,18H,11-14H2,1-2H3/p+1
InChIKeyZTWAHDKKORXWJE-UHFFFAOYSA-O
XLogP2.12
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium (CID 9318213) is cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium is CC(C)c1ccc(C[NH+](Cn2nnc3ccccc3c2=O)C2CC2)cc1.
What is the InChIKey of cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium?
The InChIKey is ZTWAHDKKORXWJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O/c1-15(2)17-9-7-16(8-10-17)13-24(18-11-12-18)14-25-21(26)19-5-3-4-6-20(19)22-23-25/h3-10,15,18H,11-14H2,1-2H3/p+1.
What are the key properties of cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium?
cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium has a molecular weight of 349.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 9318213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).