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

C19H15N5O5 — CID 154610039

IUPAC3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid
SMILESCCOc1cc(-c2cc(O)cc(C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C19H15N5O5/c1-2-29-14-8-9(10-5-11(19(27)28)7-12(25)6-10)3-4-13(14)16-20-17-15(18(26)21-16)22-24-23-17/h3-8,25H,2H2,1H3,(H,27,28)(H2,20,21,22,23,24,26)
InChIKeyFZWORBFCDJLOHW-UHFFFAOYSA-N
MW393.36 g/mol
LogP2.18
Rot. Bonds5

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

3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid (PubChem CID 154610039) has the molecular formula C19H15N5O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid
PubChem CID154610039
Molecular FormulaC19H15N5O5
Molecular Weight393.36 g/mol
Exact Mass393.11
IUPAC Name3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid
SMILESCCOc1cc(-c2cc(O)cc(C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C19H15N5O5/c1-2-29-14-8-9(10-5-11(19(27)28)7-12(25)6-10)3-4-13(14)16-20-17-15(18(26)21-16)22-24-23-17/h3-8,25H,2H2,1H3,(H,27,28)(H2,20,21,22,23,24,26)
InChIKeyFZWORBFCDJLOHW-UHFFFAOYSA-N
XLogP2.18
TPSA154.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid
CID 154610169
5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
CID 168747349
3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid
CID 155018037
(2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyphenoxy]butanoic acid
CID 154610023
2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxyanilino]acetic acid
CID 154610189
2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid
CID 154609974
5-[2-ethoxy-4-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
CID 168747356
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid
CID 154609972
(2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid
CID 154610104
methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate
CID 154610014
(E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid
CID 154610091
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid
CID 154610208

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid?
The IUPAC name of 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid (CID 154610039) is 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid.
What is the SMILES notation for 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid?
The canonical SMILES for 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid is CCOc1cc(-c2cc(O)cc(C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid?
The InChIKey is FZWORBFCDJLOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O5/c1-2-29-14-8-9(10-5-11(19(27)28)7-12(25)6-10)3-4-13(14)16-20-17-15(18(26)21-16)22-24-23-17/h3-8,25H,2H2,1H3,(H,27,28)(H2,20,21,22,23,24,26).
What are the key properties of 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid?
3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid has a molecular weight of 393.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid is sourced from PubChem (CID 154610039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).