4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid

C19H14FN5O4 — CID 154610099

IUPAC4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)c(F)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C19H14FN5O4/c1-2-29-14-8-10(9-3-5-11(19(27)28)13(20)7-9)4-6-12(14)16-21-17-15(18(26)22-16)23-25-24-17/h3-8H,2H2,1H3,(H,27,28)(H2,21,22,23,24,25,26)
InChIKeyVVQDQVZPDJURAR-UHFFFAOYSA-N
MW395.35 g/mol
LogP2.61
Rot. Bonds5

About 4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid

4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid (PubChem CID 154610099) has the molecular formula C19H14FN5O4 and a molecular weight of 395.35 g/mol. Its IUPAC name is 4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid
PubChem CID154610099
Molecular FormulaC19H14FN5O4
Molecular Weight395.35 g/mol
Exact Mass395.10
IUPAC Name4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid
SMILESCCOc1cc(-c2ccc(C(=O)O)c(F)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C19H14FN5O4/c1-2-29-14-8-10(9-3-5-11(19(27)28)13(20)7-9)4-6-12(14)16-21-17-15(18(26)22-16)23-25-24-17/h3-8H,2H2,1H3,(H,27,28)(H2,21,22,23,24,25,26)
InChIKeyVVQDQVZPDJURAR-UHFFFAOYSA-N
XLogP2.61
TPSA133.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid (CID 154610099) is 4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid is CCOc1cc(-c2ccc(C(=O)O)c(F)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of 4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid?
The InChIKey is VVQDQVZPDJURAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O4/c1-2-29-14-8-10(9-3-5-11(19(27)28)13(20)7-9)4-6-12(14)16-21-17-15(18(26)22-16)23-25-24-17/h3-8H,2H2,1H3,(H,27,28)(H2,21,22,23,24,25,26).
What are the key properties of 4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid?
4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid has a molecular weight of 395.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 154610099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).