tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate

C15H23N5O3 — CID 136649187

IUPACtert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC/N=C1\Nc2ccccc2[NH+]([O-])N1
InChIInChI=1S/C15H23N5O3/c1-15(2,3)23-14(21)17-10-6-9-16-13-18-11-7-4-5-8-12(11)20(22)19-13/h4-5,7-8,20H,6,9-10H2,1-3H3,(H,17,21)(H2,16,18,19)
InChIKeyQHMDCTAROQWNNC-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.90
Rot. Bonds4

About tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate

tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate (PubChem CID 136649187) has the molecular formula C15H23N5O3 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate
PubChem CID136649187
Molecular FormulaC15H23N5O3
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Nametert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC/N=C1\Nc2ccccc2[NH+]([O-])N1
InChIInChI=1S/C15H23N5O3/c1-15(2,3)23-14(21)17-10-6-9-16-13-18-11-7-4-5-8-12(11)20(22)19-13/h4-5,7-8,20H,6,9-10H2,1-3H3,(H,17,21)(H2,16,18,19)
InChIKeyQHMDCTAROQWNNC-UHFFFAOYSA-N
XLogP0.90
TPSA102.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate (CID 136649187) is tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCC/N=C1\Nc2ccccc2[NH+]([O-])N1.
What is the InChIKey of tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate?
The InChIKey is QHMDCTAROQWNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3/c1-15(2,3)23-14(21)17-10-6-9-16-13-18-11-7-4-5-8-12(11)20(22)19-13/h4-5,7-8,20H,6,9-10H2,1-3H3,(H,17,21)(H2,16,18,19).
What are the key properties of tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate?
tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate is sourced from PubChem (CID 136649187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).