4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide

C16H14N6O — CID 91813795

IUPAC4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCCc2cnc3ncnn3c2)cc1
InChIInChI=1S/C16H14N6O/c17-8-12-3-5-14(6-4-12)15(23)18-7-1-2-13-9-19-16-20-11-21-22(16)10-13/h3-6,9-11H,1-2,7H2,(H,18,23)
InChIKeyWHRQLCFFXCPNGE-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.36
Rot. Bonds5

About 4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide

4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide (PubChem CID 91813795) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
PubChem CID91813795
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCCc2cnc3ncnn3c2)cc1
InChIInChI=1S/C16H14N6O/c17-8-12-3-5-14(6-4-12)15(23)18-7-1-2-13-9-19-16-20-11-21-22(16)10-13/h3-6,9-11H,1-2,7H2,(H,18,23)
InChIKeyWHRQLCFFXCPNGE-UHFFFAOYSA-N
XLogP1.36
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-pyrrol-1-yl-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide
CID 91813872
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
4-cyano-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889856
3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 84772253
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)benzamide
CID 122562091
4-cyano-N-decylbenzamide
CID 14179073
4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64547578
4-cyano-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61343888
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
4-cyano-N-(3-piperidin-1-ylpropyl)benzamide
CID 11608750
4-cyano-N-(3-ethoxypropyl)benzamide
CID 24708113
4-cyano-N-[4-(4-fluorophenoxy)butyl]benzamide
CID 42572241

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide?
The IUPAC name of 4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide (CID 91813795) is 4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide.
What is the SMILES notation for 4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide?
The canonical SMILES for 4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide is N#Cc1ccc(C(=O)NCCCc2cnc3ncnn3c2)cc1.
What is the InChIKey of 4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide?
The InChIKey is WHRQLCFFXCPNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c17-8-12-3-5-14(6-4-12)15(23)18-7-1-2-13-9-19-16-20-11-21-22(16)10-13/h3-6,9-11H,1-2,7H2,(H,18,23).
What are the key properties of 4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide?
4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide has a molecular weight of 306.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]benzamide is sourced from PubChem (CID 91813795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).