3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one

C13H18N4O2 — CID 62013863

IUPAC3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one
SMILESCCCN(CCO)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C13H18N4O2/c1-2-7-16(8-9-18)10-17-13(19)11-5-3-4-6-12(11)14-15-17/h3-6,18H,2,7-10H2,1H3
InChIKeyROJSAPNXVPHKEM-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.45
Rot. Bonds6

About 3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one

3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 62013863) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one
PubChem CID62013863
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one
SMILESCCCN(CCO)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C13H18N4O2/c1-2-7-16(8-9-18)10-17-13(19)11-5-3-4-6-12(11)14-15-17/h3-6,18H,2,7-10H2,1H3
InChIKeyROJSAPNXVPHKEM-UHFFFAOYSA-N
XLogP0.45
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62020938
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780
3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62014805
2-[benzotriazol-1-ylmethyl(2-hydroxyethyl)amino]ethanol;ethane
CID 157371525
methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate
CID 62012357
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79276057
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid
CID 60838312
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 66186189
N-(2-cyanoethyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-phenylacetamide
CID 38934561

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one (CID 62013863) is 3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one is CCCN(CCO)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is ROJSAPNXVPHKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-2-7-16(8-9-18)10-17-13(19)11-5-3-4-6-12(11)14-15-17/h3-6,18H,2,7-10H2,1H3.
What are the key properties of 3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one?
3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 262.31 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 62013863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).