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

C19H16N6O4 — CID 154610169

IUPAC3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid
SMILESCCOc1cc(-c2cc(N)cc(C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C19H16N6O4/c1-2-29-14-8-9(10-5-11(19(27)28)7-12(20)6-10)3-4-13(14)16-21-17-15(18(26)22-16)23-25-24-17/h3-8H,2,20H2,1H3,(H,27,28)(H2,21,22,23,24,25,26)
InChIKeyYKHKHVOYRMJNAO-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.05
Rot. Bonds5

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

3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid (PubChem CID 154610169) has the molecular formula C19H16N6O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid
PubChem CID154610169
Molecular FormulaC19H16N6O4
Molecular Weight392.38 g/mol
Exact Mass392.12
IUPAC Name3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid
SMILESCCOc1cc(-c2cc(N)cc(C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C19H16N6O4/c1-2-29-14-8-9(10-5-11(19(27)28)7-12(20)6-10)3-4-13(14)16-21-17-15(18(26)22-16)23-25-24-17/h3-8H,2,20H2,1H3,(H,27,28)(H2,21,22,23,24,25,26)
InChIKeyYKHKHVOYRMJNAO-UHFFFAOYSA-N
XLogP2.05
TPSA159.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid?
The IUPAC name of 3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid (CID 154610169) is 3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid.
What is the SMILES notation for 3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid?
The canonical SMILES for 3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid is CCOc1cc(-c2cc(N)cc(C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of 3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid?
The InChIKey is YKHKHVOYRMJNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4/c1-2-29-14-8-9(10-5-11(19(27)28)7-12(20)6-10)3-4-13(14)16-21-17-15(18(26)22-16)23-25-24-17/h3-8H,2,20H2,1H3,(H,27,28)(H2,21,22,23,24,25,26).
What are the key properties of 3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid?
3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid has a molecular weight of 392.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid is sourced from PubChem (CID 154610169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).