2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate

C22H17FN4O2 — CID 10178336

IUPAC2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate
SMILESO=C(OCCn1nnc(-c2ccc(F)cc2)c1-c1ccncc1)c1ccccc1
InChIInChI=1S/C22H17FN4O2/c23-19-8-6-16(7-9-19)20-21(17-10-12-24-13-11-17)27(26-25-20)14-15-29-22(28)18-4-2-1-3-5-18/h1-13H,14-15H2
InChIKeyVYRGYRZWOLNXAA-UHFFFAOYSA-N
MW388.40 g/mol
LogP4.00
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate

2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate (PubChem CID 10178336) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate
PubChem CID10178336
Molecular FormulaC22H17FN4O2
Molecular Weight388.40 g/mol
Exact Mass388.13
IUPAC Name2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate
SMILESO=C(OCCn1nnc(-c2ccc(F)cc2)c1-c1ccncc1)c1ccccc1
InChIInChI=1S/C22H17FN4O2/c23-19-8-6-16(7-9-19)20-21(17-10-12-24-13-11-17)27(26-25-20)14-15-29-22(28)18-4-2-1-3-5-18/h1-13H,14-15H2
InChIKeyVYRGYRZWOLNXAA-UHFFFAOYSA-N
XLogP4.00
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate (CID 10178336) is 2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate is O=C(OCCn1nnc(-c2ccc(F)cc2)c1-c1ccncc1)c1ccccc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate?
The InChIKey is VYRGYRZWOLNXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2/c23-19-8-6-16(7-9-19)20-21(17-10-12-24-13-11-17)27(26-25-20)14-15-29-22(28)18-4-2-1-3-5-18/h1-13H,14-15H2.
What are the key properties of 2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate?
2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate has a molecular weight of 388.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate is sourced from PubChem (CID 10178336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).