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

C12H16N4O3 — CID 62020938

IUPAC3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CN(CCO)CCO
InChIInChI=1S/C12H16N4O3/c17-7-5-15(6-8-18)9-16-12(19)10-3-1-2-4-11(10)13-14-16/h1-4,17-18H,5-9H2
InChIKeyMHRYYAYIQCNPMB-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.96
Rot. Bonds6

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

3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 62020938) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one
PubChem CID62020938
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CN(CCO)CCO
InChIInChI=1S/C12H16N4O3/c17-7-5-15(6-8-18)9-16-12(19)10-3-1-2-4-11(10)13-14-16/h1-4,17-18H,5-9H2
InChIKeyMHRYYAYIQCNPMB-UHFFFAOYSA-N
XLogP-0.96
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62013863
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
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79276057
methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate
CID 62012357
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid
CID 60838312
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 66186189
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one (CID 62020938) is 3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CN(CCO)CCO.
What is the InChIKey of 3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is MHRYYAYIQCNPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c17-7-5-15(6-8-18)9-16-12(19)10-3-1-2-4-11(10)13-14-16/h1-4,17-18H,5-9H2.
What are the key properties of 3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one?
3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 264.28 g/mol, XLogP of -0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 62020938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).