3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide

C12H16N6O — CID 103203991

IUPAC3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CC/C(N)=N/O)c1nnc2ccccc2n1
InChIInChI=1S/C12H16N6O/c1-2-18(8-7-11(13)17-19)12-14-9-5-3-4-6-10(9)15-16-12/h3-6,19H,2,7-8H2,1H3,(H2,13,17)
InChIKeyXBYLXUKSZWNJKI-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.99
Rot. Bonds5

About 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide

3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide (PubChem CID 103203991) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide
PubChem CID103203991
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CC/C(N)=N/O)c1nnc2ccccc2n1
InChIInChI=1S/C12H16N6O/c1-2-18(8-7-11(13)17-19)12-14-9-5-3-4-6-10(9)15-16-12/h3-6,19H,2,7-8H2,1H3,(H2,13,17)
InChIKeyXBYLXUKSZWNJKI-UHFFFAOYSA-N
XLogP0.99
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl(quinoxalin-2-yl)amino]-N'-hydroxypropanimidamide
CID 76941442
3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide
CID 77002245
3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide
CID 103203922
3-(N-ethyl-4-methylanilino)-N'-hydroxypropanimidamide
CID 76931165
3-[(6-ethoxy-2-pyridinyl)-ethylamino]-N'-hydroxypropanimidamide
CID 77002311
3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-2-methylpropanoic acid
CID 103203754
3-[(3-bromo-2-pyridinyl)-ethylamino]-N'-hydroxypropanimidamide
CID 76910453
3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide
CID 106537040
ethyl 2-[1,2,4-benzotriazin-3-yl(propyl)amino]acetate
CID 103204951
N'-hydroxy-3-[methyl(quinolin-2-ylmethyl)amino]propanimidamide
CID 43209629
2-(diethylamino)-N'-hydroxyquinoline-3-carboximidamide
CID 77034239
methyl 2-[1,2,4-benzotriazin-3-yl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103204961

Frequently Asked Questions

What is the IUPAC name of 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide (CID 103203991) is 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide is CCN(CC/C(N)=N/O)c1nnc2ccccc2n1.
What is the InChIKey of 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is XBYLXUKSZWNJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-2-18(8-7-11(13)17-19)12-14-9-5-3-4-6-10(9)15-16-12/h3-6,19H,2,7-8H2,1H3,(H2,13,17).
What are the key properties of 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide?
3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 260.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2,4-benzotriazin-3-yl(ethyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 103203991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).