N'-methylbenzotriazole-1-carboximidamide

C8H9N5 — CID 55282851

IUPACN'-methylbenzotriazole-1-carboximidamide
SMILESC/N=C(\N)n1nnc2ccccc21
InChIInChI=1S/C8H9N5/c1-10-8(9)13-7-5-3-2-4-6(7)11-12-13/h2-5H,1H3,(H2,9,10)
InChIKeySVQPTGQDDHJPMJ-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.22
Rot. Bonds

About N'-methylbenzotriazole-1-carboximidamide

N'-methylbenzotriazole-1-carboximidamide (PubChem CID 55282851) has the molecular formula C8H9N5 and a molecular weight of 175.19 g/mol. Its IUPAC name is N'-methylbenzotriazole-1-carboximidamide.

Molecular Properties

Compound NameN'-methylbenzotriazole-1-carboximidamide
PubChem CID55282851
Molecular FormulaC8H9N5
Molecular Weight175.19 g/mol
Exact Mass175.09
IUPAC NameN'-methylbenzotriazole-1-carboximidamide
SMILESC/N=C(\N)n1nnc2ccccc21
InChIInChI=1S/C8H9N5/c1-10-8(9)13-7-5-3-2-4-6(7)11-12-13/h2-5H,1H3,(H2,9,10)
InChIKeySVQPTGQDDHJPMJ-UHFFFAOYSA-N
XLogP0.22
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methylbenzotriazole-1-carboximidamide?
The IUPAC name of N'-methylbenzotriazole-1-carboximidamide (CID 55282851) is N'-methylbenzotriazole-1-carboximidamide.
What is the SMILES notation for N'-methylbenzotriazole-1-carboximidamide?
The canonical SMILES for N'-methylbenzotriazole-1-carboximidamide is C/N=C(\N)n1nnc2ccccc21.
What is the InChIKey of N'-methylbenzotriazole-1-carboximidamide?
The InChIKey is SVQPTGQDDHJPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5/c1-10-8(9)13-7-5-3-2-4-6(7)11-12-13/h2-5H,1H3,(H2,9,10).
What are the key properties of N'-methylbenzotriazole-1-carboximidamide?
N'-methylbenzotriazole-1-carboximidamide has a molecular weight of 175.19 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methylbenzotriazole-1-carboximidamide is sourced from PubChem (CID 55282851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).