N-(2H-benzotriazol-4-yl)-2-cyanoacetamide

C9H7N5O — CID 110470082

IUPACN-(2H-benzotriazol-4-yl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cccc2n[nH]nc12
InChIInChI=1S/C9H7N5O/c10-5-4-8(15)11-6-2-1-3-7-9(6)13-14-12-7/h1-3H,4H2,(H,11,15)(H,12,13,14)
InChIKeyPQYXYXRXUAJFBZ-UHFFFAOYSA-N
MW201.19 g/mol
LogP0.81
Rot. Bonds2

About N-(2H-benzotriazol-4-yl)-2-cyanoacetamide

N-(2H-benzotriazol-4-yl)-2-cyanoacetamide (PubChem CID 110470082) has the molecular formula C9H7N5O and a molecular weight of 201.19 g/mol. Its IUPAC name is N-(2H-benzotriazol-4-yl)-2-cyanoacetamide.

Molecular Properties

Compound NameN-(2H-benzotriazol-4-yl)-2-cyanoacetamide
PubChem CID110470082
Molecular FormulaC9H7N5O
Molecular Weight201.19 g/mol
Exact Mass201.07
IUPAC NameN-(2H-benzotriazol-4-yl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cccc2n[nH]nc12
InChIInChI=1S/C9H7N5O/c10-5-4-8(15)11-6-2-1-3-7-9(6)13-14-12-7/h1-3H,4H2,(H,11,15)(H,12,13,14)
InChIKeyPQYXYXRXUAJFBZ-UHFFFAOYSA-N
XLogP0.81
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-acridin-4-yl-2-cyanoacetamide
CID 168524343
N-(2H-benzotriazol-4-yl)-2-phenoxyacetamide
CID 110732136
N-(2,1-benzothiazol-4-yl)-2-cyanoacetamide
CID 168523166
N-(2H-benzotriazol-4-yl)pyridine-3-carboxamide
CID 110732146
N-(2H-benzotriazol-5-yl)-2-cyanoacetamide
CID 168520627
N-(2H-benzotriazol-4-yl)-3-(3-fluorophenyl)propanamide
CID 110732173
2-(2H-benzotriazol-4-ylamino)acetic acid
CID 67894224
2-cyano-N-(1H-indazol-7-yl)acetamide
CID 110470078
2-amino-N-(2H-benzotriazol-4-yl)benzamide
CID 110474353
2-cyano-N-[3-[(2-cyanoacetyl)amino]quinoxalin-2-yl]acetamide
CID 162786879
1-(2H-benzotriazol-4-yl)-3-cyclopentylurea
CID 110748937
N-(2H-benzotriazol-4-yl)nitrous amide
CID 66968771

Frequently Asked Questions

What is the IUPAC name of N-(2H-benzotriazol-4-yl)-2-cyanoacetamide?
The IUPAC name of N-(2H-benzotriazol-4-yl)-2-cyanoacetamide (CID 110470082) is N-(2H-benzotriazol-4-yl)-2-cyanoacetamide.
What is the SMILES notation for N-(2H-benzotriazol-4-yl)-2-cyanoacetamide?
The canonical SMILES for N-(2H-benzotriazol-4-yl)-2-cyanoacetamide is N#CCC(=O)Nc1cccc2n[nH]nc12.
What is the InChIKey of N-(2H-benzotriazol-4-yl)-2-cyanoacetamide?
The InChIKey is PQYXYXRXUAJFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O/c10-5-4-8(15)11-6-2-1-3-7-9(6)13-14-12-7/h1-3H,4H2,(H,11,15)(H,12,13,14).
What are the key properties of N-(2H-benzotriazol-4-yl)-2-cyanoacetamide?
N-(2H-benzotriazol-4-yl)-2-cyanoacetamide has a molecular weight of 201.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-4-yl)-2-cyanoacetamide is sourced from PubChem (CID 110470082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).