N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide

C13H12N6O2 — CID 170616018

IUPACN-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCc2cn(CC(N)=O)nn2)c1
InChIInChI=1S/C13H12N6O2/c14-5-9-2-1-3-10(4-9)13(21)16-6-11-7-19(18-17-11)8-12(15)20/h1-4,7H,6,8H2,(H2,15,20)(H,16,21)
InChIKeyWTNJLJTZDJRNCN-UHFFFAOYSA-N
MW284.28 g/mol
LogP-0.43
Rot. Bonds5

About N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide

N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide (PubChem CID 170616018) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide
PubChem CID170616018
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC NameN-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCc2cn(CC(N)=O)nn2)c1
InChIInChI=1S/C13H12N6O2/c14-5-9-2-1-3-10(4-9)13(21)16-6-11-7-19(18-17-11)8-12(15)20/h1-4,7H,6,8H2,(H2,15,20)(H,16,21)
InChIKeyWTNJLJTZDJRNCN-UHFFFAOYSA-N
XLogP-0.43
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide
CID 171651915
3-cyano-N-(pyridazin-3-ylmethyl)benzamide
CID 106832275
N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide
CID 146094080
2-amino-N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]acetamide
CID 114778471
N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
N-[(4-aminophenyl)methyl]-3-cyanobenzamide
CID 60893168
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
3-cyano-N-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]methyl]benzamide
CID 167857019
3-cyano-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 34072489
3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 110728060
2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458112

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide?
The IUPAC name of N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide (CID 170616018) is N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide.
What is the SMILES notation for N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide?
The canonical SMILES for N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)NCc2cn(CC(N)=O)nn2)c1.
What is the InChIKey of N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide?
The InChIKey is WTNJLJTZDJRNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c14-5-9-2-1-3-10(4-9)13(21)16-6-11-7-19(18-17-11)8-12(15)20/h1-4,7H,6,8H2,(H2,15,20)(H,16,21).
What are the key properties of N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide?
N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide has a molecular weight of 284.28 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide is sourced from PubChem (CID 170616018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).