(1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate

C20H18N4O3 — CID 155969906

IUPAC(1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate
SMILESCC(C)n1cc(COC(=O)c2ccccc2Oc2ccccc2C#N)nn1
InChIInChI=1S/C20H18N4O3/c1-14(2)24-12-16(22-23-24)13-26-20(25)17-8-4-6-10-19(17)27-18-9-5-3-7-15(18)11-21/h3-10,12,14H,13H2,1-2H3
InChIKeyAUVQNWHIQVTUOD-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.88
Rot. Bonds6

About (1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate

(1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate (PubChem CID 155969906) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate.

Molecular Properties

Compound Name(1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate
PubChem CID155969906
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate
SMILESCC(C)n1cc(COC(=O)c2ccccc2Oc2ccccc2C#N)nn1
InChIInChI=1S/C20H18N4O3/c1-14(2)24-12-16(22-23-24)13-26-20(25)17-8-4-6-10-19(17)27-18-9-5-3-7-15(18)11-21/h3-10,12,14H,13H2,1-2H3
InChIKeyAUVQNWHIQVTUOD-UHFFFAOYSA-N
XLogP3.88
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
2-(2-cyanophenoxy)-N-(3-hydroxybutyl)-N-methylbenzamide
CID 86783538
benzyl 2-(2-chloro-4,5-dicyanophenoxy)benzoate
CID 139067888
(1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate
CID 64772466
pyridin-2-ylmethyl (2S)-2-(2-cyanophenoxy)-3-methylbutanoate
CID 95581106
2-(2-cyanophenoxy)benzonitrile
CID 13435570
2-(2-cyanophenoxy)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 75517595
ethyl 2-amino-5-(2-cyanophenoxy)benzoate
CID 61305610
2-(2-cyanophenoxy)-N-(2-hydroxypentyl)benzamide
CID 110000213
butyl 2-cyanobenzoate
CID 67812258
ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate
CID 134641780

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate?
The IUPAC name of (1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate (CID 155969906) is (1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate.
What is the SMILES notation for (1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate?
The canonical SMILES for (1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate is CC(C)n1cc(COC(=O)c2ccccc2Oc2ccccc2C#N)nn1.
What is the InChIKey of (1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate?
The InChIKey is AUVQNWHIQVTUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-14(2)24-12-16(22-23-24)13-26-20(25)17-8-4-6-10-19(17)27-18-9-5-3-7-15(18)11-21/h3-10,12,14H,13H2,1-2H3.
What are the key properties of (1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate?
(1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate has a molecular weight of 362.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-yltriazol-4-yl)methyl 2-(2-cyanophenoxy)benzoate is sourced from PubChem (CID 155969906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).