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

C21H17N5O4 — CID 154610091

IUPAC(E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid
SMILESCCOc1cc(-c2cccc(/C=C/C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C21H17N5O4/c1-2-30-16-11-14(13-5-3-4-12(10-13)6-9-17(27)28)7-8-15(16)19-22-20-18(21(29)23-19)24-26-25-20/h3-11H,2H2,1H3,(H,27,28)(H2,22,23,24,25,26,29)/b9-6+
InChIKeyXATYVHHNBKYRIR-RMKNXTFCSA-N
MW403.40 g/mol
LogP2.87
Rot. Bonds6

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

(E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 154610091) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is (E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid
PubChem CID154610091
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name(E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid
SMILESCCOc1cc(-c2cccc(/C=C/C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C21H17N5O4/c1-2-30-16-11-14(13-5-3-4-12(10-13)6-9-17(27)28)7-8-15(16)19-22-20-18(21(29)23-19)24-26-25-20/h3-11H,2H2,1H3,(H,27,28)(H2,22,23,24,25,26,29)/b9-6+
InChIKeyXATYVHHNBKYRIR-RMKNXTFCSA-N
XLogP2.87
TPSA133.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate
CID 154610115
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid
CID 154610208
5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
CID 168747349
cis-(1R,2S)-2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 154610049
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid
CID 154609972
2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid
CID 154609974
1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 154610021
3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-hydroxybenzoic acid
CID 154610039
methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate
CID 154609952
3-amino-5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]benzoic acid
CID 154610169
3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid
CID 155018037
(2R)-2-[5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-fluorophenoxy]propanoic acid
CID 154610104

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid is CCOc1cc(-c2cccc(/C=C/C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of (E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is XATYVHHNBKYRIR-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-2-30-16-11-14(13-5-3-4-12(10-13)6-9-17(27)28)7-8-15(16)19-22-20-18(21(29)23-19)24-26-25-20/h3-11H,2H2,1H3,(H,27,28)(H2,22,23,24,25,26,29)/b9-6+.
What are the key properties of (E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 403.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 154610091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).