N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide

C7H9N5O — CID 142061924

IUPACN'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide
SMILESON/C=N/c1ccc2c(c1)NNN2
InChIInChI=1S/C7H9N5O/c13-9-4-8-5-1-2-6-7(3-5)11-12-10-6/h1-4,10-13H,(H,8,9)
InChIKeyQBXFIJZEESQLHJ-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.58
Rot. Bonds2

About N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide

N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide (PubChem CID 142061924) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide
PubChem CID142061924
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC NameN'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide
SMILESON/C=N/c1ccc2c(c1)NNN2
InChIInChI=1S/C7H9N5O/c13-9-4-8-5-1-2-6-7(3-5)11-12-10-6/h1-4,10-13H,(H,8,9)
InChIKeyQBXFIJZEESQLHJ-UHFFFAOYSA-N
XLogP0.58
TPSA80.71 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-N'-[4-[(E)-2-phenylethenyl]phenyl]methanimidamide
CID 20763591
N-hydroxy-N'-(3-methylphenyl)methanimidamide
CID 20763605
N'-(3-chlorophenyl)-N-hydroxymethanimidamide
CID 20763326
N'-(4-cyanophenyl)-N-hydroxymethanimidamide
CID 20763402
N-hydroxy-N'-(3-methylsulfanylphenyl)methanimidamide
CID 20763498
N'-(6-hexa-2,4-dienoxy-3-pyridinyl)-N-hydroxymethanimidamide
CID 72517738
N-hydroxy-N'-[3-(trifluoromethylsulfanyl)phenyl]methanimidamide
CID 20763508
N'-[6-[2-(4-bromophenyl)ethoxy]-3-pyridinyl]-N-hydroxymethanimidamide
CID 59104004
N-hydroxy-N'-[4-(4-hydroxypiperidin-1-yl)-3-methylphenyl]methanimidamide
CID 58861151
N'-[3-chloro-4-(4-phenylpiperazin-1-yl)phenyl]-N-hydroxymethanimidamide
CID 58861140
N'-[4-[bis(2-methoxyethyl)amino]-3-chlorophenyl]-N-hydroxymethanimidamide
CID 58861095
N'-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]-N-hydroxymethanimidamide
CID 20763416

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide?
The IUPAC name of N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide (CID 142061924) is N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide.
What is the SMILES notation for N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide?
The canonical SMILES for N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide is ON/C=N/c1ccc2c(c1)NNN2.
What is the InChIKey of N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide?
The InChIKey is QBXFIJZEESQLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c13-9-4-8-5-1-2-6-7(3-5)11-12-10-6/h1-4,10-13H,(H,8,9).
What are the key properties of N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide?
N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide has a molecular weight of 179.18 g/mol, XLogP of 0.58, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1H-benzotriazol-5-yl)-N-hydroxymethanimidamide is sourced from PubChem (CID 142061924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).