2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide

C13H17N7O — CID 103203998

IUPAC2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide
SMILESN/C(CN1CCN(c2nnc3ccccc3n2)CC1)=N/O
InChIInChI=1S/C13H17N7O/c14-12(18-21)9-19-5-7-20(8-6-19)13-15-10-3-1-2-4-11(10)16-17-13/h1-4,21H,5-9H2,(H2,14,18)
InChIKeyMQZKTGJDQIFDKD-UHFFFAOYSA-N
MW287.33 g/mol
LogP-0.11
Rot. Bonds3

About 2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide

2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide (PubChem CID 103203998) has the molecular formula C13H17N7O and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide
PubChem CID103203998
Molecular FormulaC13H17N7O
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide
SMILESN/C(CN1CCN(c2nnc3ccccc3n2)CC1)=N/O
InChIInChI=1S/C13H17N7O/c14-12(18-21)9-19-5-7-20(8-6-19)13-15-10-3-1-2-4-11(10)16-17-13/h1-4,21H,5-9H2,(H2,14,18)
InChIKeyMQZKTGJDQIFDKD-UHFFFAOYSA-N
XLogP-0.11
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide (CID 103203998) is 2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide is N/C(CN1CCN(c2nnc3ccccc3n2)CC1)=N/O.
What is the InChIKey of 2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide?
The InChIKey is MQZKTGJDQIFDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O/c14-12(18-21)9-19-5-7-20(8-6-19)13-15-10-3-1-2-4-11(10)16-17-13/h1-4,21H,5-9H2,(H2,14,18).
What are the key properties of 2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide?
2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide has a molecular weight of 287.33 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,4-benzotriazin-3-yl)piperazin-1-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 103203998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).