cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C17H12N4O2 — CID 2649494

IUPACcyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESN#CCOC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C17H12N4O2/c18-11-12-23-17(22)15-19-16(13-7-3-1-4-8-13)21(20-15)14-9-5-2-6-10-14/h1-10H,12H2
InChIKeyFUUQQXBZBZOXBR-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.61
Rot. Bonds4

About cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate

cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 2649494) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namecyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID2649494
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Namecyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESN#CCOC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C17H12N4O2/c18-11-12-23-17(22)15-19-16(13-7-3-1-4-8-13)21(20-15)14-9-5-2-6-10-14/h1-10H,12H2
InChIKeyFUUQQXBZBZOXBR-UHFFFAOYSA-N
XLogP2.61
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-phenyl-1-(3-(trifluoromethyl)phenyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 2393120
diphenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 735580
1-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 900922
1-(4-Methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 6473223
5-Phenyl-1-(p-tolyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 900933
{[(1,5-diphenyl-1H-1,2,4-triazol-3-yl)carbonyl]amino}acetic acid
CID 900899
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 2499361
Methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
CID 54753097
Methyl 5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56658057
Methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56661570
Methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56664986
Methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56668426

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 2649494) is cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate is N#CCOC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is FUUQQXBZBZOXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2/c18-11-12-23-17(22)15-19-16(13-7-3-1-4-8-13)21(20-15)14-9-5-2-6-10-14/h1-10H,12H2.
What are the key properties of cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 2649494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).