propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate

C16H18N4O2 — CID 82200518

IUPACpropyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate
SMILESCCCOC(=O)c1cccc(-n2nnc(C#N)c2C(C)C)c1
InChIInChI=1S/C16H18N4O2/c1-4-8-22-16(21)12-6-5-7-13(9-12)20-15(11(2)3)14(10-17)18-19-20/h5-7,9,11H,4,8H2,1-3H3
InChIKeyPWZQPRLJQMZECT-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.83
Rot. Bonds5

About propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate

propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate (PubChem CID 82200518) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate.

Molecular Properties

Compound Namepropyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate
PubChem CID82200518
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Namepropyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate
SMILESCCCOC(=O)c1cccc(-n2nnc(C#N)c2C(C)C)c1
InChIInChI=1S/C16H18N4O2/c1-4-8-22-16(21)12-6-5-7-13(9-12)20-15(11(2)3)14(10-17)18-19-20/h5-7,9,11H,4,8H2,1-3H3
InChIKeyPWZQPRLJQMZECT-UHFFFAOYSA-N
XLogP2.83
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

butyl 3-(4-formyl-5-propan-2-yltriazol-1-yl)benzoate
CID 94939992
methyl 5-amino-1-(3-propoxycarbonylphenyl)triazole-4-carboxylate
CID 82200537
propyl 3-cyanobenzoate
CID 43389575
5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940286
5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
butyl 3-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201521
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997
3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid
CID 82197303
methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate
CID 94940019
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 95636339

Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate?
The IUPAC name of propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate (CID 82200518) is propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate.
What is the SMILES notation for propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate?
The canonical SMILES for propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate is CCCOC(=O)c1cccc(-n2nnc(C#N)c2C(C)C)c1.
What is the InChIKey of propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate?
The InChIKey is PWZQPRLJQMZECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-4-8-22-16(21)12-6-5-7-13(9-12)20-15(11(2)3)14(10-17)18-19-20/h5-7,9,11H,4,8H2,1-3H3.
What are the key properties of propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate?
propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate has a molecular weight of 298.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate is sourced from PubChem (CID 82200518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).