(2-cyanophenyl) 2-phenyltriazole-4-carboxylate

C16H10N4O2 — CID 18189513

IUPAC(2-cyanophenyl) 2-phenyltriazole-4-carboxylate
SMILESN#Cc1ccccc1OC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C16H10N4O2/c17-10-12-6-4-5-9-15(12)22-16(21)14-11-18-20(19-14)13-7-2-1-3-8-13/h1-9,11H
InChIKeyDKZNKRHUPCZUDJ-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.36
Rot. Bonds3

About (2-cyanophenyl) 2-phenyltriazole-4-carboxylate

(2-cyanophenyl) 2-phenyltriazole-4-carboxylate (PubChem CID 18189513) has the molecular formula C16H10N4O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2-cyanophenyl) 2-phenyltriazole-4-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl) 2-phenyltriazole-4-carboxylate
PubChem CID18189513
Molecular FormulaC16H10N4O2
Molecular Weight290.28 g/mol
Exact Mass290.08
IUPAC Name(2-cyanophenyl) 2-phenyltriazole-4-carboxylate
SMILESN#Cc1ccccc1OC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C16H10N4O2/c17-10-12-6-4-5-9-15(12)22-16(21)14-11-18-20(19-14)13-7-2-1-3-8-13/h1-9,11H
InChIKeyDKZNKRHUPCZUDJ-UHFFFAOYSA-N
XLogP2.36
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl)-(2-phenyltriazol-4-yl)methanone
CID 105079964
N,N-dimethyl-2-phenyltriazole-4-carboxamide
CID 22103711
(2-cyanophenyl) 4-fluorobenzoate
CID 7934940
3-methyl-1-(2-phenyltriazol-4-yl)butan-1-one
CID 105077581
(2-cyanophenyl) N-methyl-N-nitrosocarbamate
CID 21316917
(2-cyanophenyl) 3-carbamoyl-1,2-thiazole-5-carboxylate
CID 175324340
1-(2-phenyltriazol-4-yl)hex-5-yn-1-one
CID 105127556
ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid
CID 175783464
propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate
CID 23465200
(2-cyanophenyl) 1-benzothiophene-2-carboxylate
CID 9108672
(2-cyanophenyl) 2-ethoxypyridine-3-carboxylate
CID 17444587
[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 2-phenyltriazole-4-carboxylate?
The IUPAC name of (2-cyanophenyl) 2-phenyltriazole-4-carboxylate (CID 18189513) is (2-cyanophenyl) 2-phenyltriazole-4-carboxylate.
What is the SMILES notation for (2-cyanophenyl) 2-phenyltriazole-4-carboxylate?
The canonical SMILES for (2-cyanophenyl) 2-phenyltriazole-4-carboxylate is N#Cc1ccccc1OC(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of (2-cyanophenyl) 2-phenyltriazole-4-carboxylate?
The InChIKey is DKZNKRHUPCZUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2/c17-10-12-6-4-5-9-15(12)22-16(21)14-11-18-20(19-14)13-7-2-1-3-8-13/h1-9,11H.
What are the key properties of (2-cyanophenyl) 2-phenyltriazole-4-carboxylate?
(2-cyanophenyl) 2-phenyltriazole-4-carboxylate has a molecular weight of 290.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 2-phenyltriazole-4-carboxylate is sourced from PubChem (CID 18189513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).