N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide

C17H16N8O — CID 146094080

IUPACN-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide
SMILESCC(c1nccc(N)n1)n1cc(CNC(=O)c2cccc(C#N)c2)nn1
InChIInChI=1S/C17H16N8O/c1-11(16-20-6-5-15(19)22-16)25-10-14(23-24-25)9-21-17(26)13-4-2-3-12(7-13)8-18/h2-7,10-11H,9H2,1H3,(H,21,26)(H2,19,20,22)
InChIKeyTXRDWMIXKXWRKM-UHFFFAOYSA-N
MW348.37 g/mol
LogP1.06
Rot. Bonds5

About N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide

N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide (PubChem CID 146094080) has the molecular formula C17H16N8O and a molecular weight of 348.37 g/mol. Its IUPAC name is N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide
PubChem CID146094080
Molecular FormulaC17H16N8O
Molecular Weight348.37 g/mol
Exact Mass348.14
IUPAC NameN-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide
SMILESCC(c1nccc(N)n1)n1cc(CNC(=O)c2cccc(C#N)c2)nn1
InChIInChI=1S/C17H16N8O/c1-11(16-20-6-5-15(19)22-16)25-10-14(23-24-25)9-21-17(26)13-4-2-3-12(7-13)8-18/h2-7,10-11H,9H2,1H3,(H,21,26)(H2,19,20,22)
InChIKeyTXRDWMIXKXWRKM-UHFFFAOYSA-N
XLogP1.06
TPSA135.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide
CID 170616018
3-cyano-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 110728060
3-cyano-N-(pyridazin-3-ylmethyl)benzamide
CID 106832275
3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168275
N-[(4-aminophenyl)methyl]-3-cyanobenzamide
CID 60893168
3-cyano-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 51082279
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
3-cyano-N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 95200344
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
3-cyano-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 34072489

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide?
The IUPAC name of N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide (CID 146094080) is N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide.
What is the SMILES notation for N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide?
The canonical SMILES for N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide is CC(c1nccc(N)n1)n1cc(CNC(=O)c2cccc(C#N)c2)nn1.
What is the InChIKey of N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide?
The InChIKey is TXRDWMIXKXWRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O/c1-11(16-20-6-5-15(19)22-16)25-10-14(23-24-25)9-21-17(26)13-4-2-3-12(7-13)8-18/h2-7,10-11H,9H2,1H3,(H,21,26)(H2,19,20,22).
What are the key properties of N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide?
N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide has a molecular weight of 348.37 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-(4-aminopyrimidin-2-yl)ethyl]triazol-4-yl]methyl]-3-cyanobenzamide is sourced from PubChem (CID 146094080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).