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

C21H20N6O4 — CID 168747328

IUPAC3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide
SMILESCCOc1cc(-c2cccc(CCC(=O)NO)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C21H20N6O4/c1-2-31-16-11-14(13-5-3-4-12(10-13)6-9-17(28)26-30)7-8-15(16)19-22-20-18(21(29)23-19)24-27-25-20/h3-5,7-8,10-11,30H,2,6,9H2,1H3,(H,26,28)(H2,22,23,24,25,27,29)
InChIKeyNAEFWLSLYUDTQU-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.21
Rot. Bonds7

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

3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide (PubChem CID 168747328) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide
PubChem CID168747328
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide
SMILESCCOc1cc(-c2cccc(CCC(=O)NO)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C21H20N6O4/c1-2-31-16-11-14(13-5-3-4-12(10-13)6-9-17(28)26-30)7-8-15(16)19-22-20-18(21(29)23-19)24-27-25-20/h3-5,7-8,10-11,30H,2,6,9H2,1H3,(H,26,28)(H2,22,23,24,25,27,29)
InChIKeyNAEFWLSLYUDTQU-UHFFFAOYSA-N
XLogP2.21
TPSA145.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoate
CID 154609952
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid
CID 154610208
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid
CID 154609972
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
5-[4-(3,5-dihydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
CID 168747349
ethyl 2-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenoxy]acetate
CID 154610115
(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
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-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid
CID 155018037
methyl 5-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-2-carboxylate
CID 154610014
2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid
CID 154609974
methyl 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetate
CID 154609983

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide?
The IUPAC name of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide (CID 168747328) is 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide.
What is the SMILES notation for 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide?
The canonical SMILES for 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide is CCOc1cc(-c2cccc(CCC(=O)NO)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide?
The InChIKey is NAEFWLSLYUDTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-2-31-16-11-14(13-5-3-4-12(10-13)6-9-17(28)26-30)7-8-15(16)19-22-20-18(21(29)23-19)24-27-25-20/h3-5,7-8,10-11,30H,2,6,9H2,1H3,(H,26,28)(H2,22,23,24,25,27,29).
What are the key properties of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide?
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide has a molecular weight of 420.43 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxypropanamide is sourced from PubChem (CID 168747328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).