8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one

C16H14N4O4 — CID 121154869

IUPAC8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC(n4ccnn4)C3)c(=O)oc12
InChIInChI=1S/C16H14N4O4/c1-23-13-4-2-3-10-7-12(16(22)24-14(10)13)15(21)19-8-11(9-19)20-6-5-17-18-20/h2-7,11H,8-9H2,1H3
InChIKeyKUYBMWXVAAFMHN-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.09
Rot. Bonds3

About 8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one

8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one (PubChem CID 121154869) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one
PubChem CID121154869
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC(n4ccnn4)C3)c(=O)oc12
InChIInChI=1S/C16H14N4O4/c1-23-13-4-2-3-10-7-12(16(22)24-14(10)13)15(21)19-8-11(9-19)20-6-5-17-18-20/h2-7,11H,8-9H2,1H3
InChIKeyKUYBMWXVAAFMHN-UHFFFAOYSA-N
XLogP1.09
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one
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3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
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CID 90509059
8-methoxy-3-(4-pyridazin-3-yloxypiperidine-1-carbonyl)chromen-2-one
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8-methoxy-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one
CID 122250951
8-methoxy-3-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]chromen-2-one
CID 122251462
2-[1-(8-methoxy-2-oxochromene-3-carbonyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252443
8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one
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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one?
The IUPAC name of 8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one (CID 121154869) is 8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one is COc1cccc2cc(C(=O)N3CC(n4ccnn4)C3)c(=O)oc12.
What is the InChIKey of 8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one?
The InChIKey is KUYBMWXVAAFMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-23-13-4-2-3-10-7-12(16(22)24-14(10)13)15(21)19-8-11(9-19)20-6-5-17-18-20/h2-7,11H,8-9H2,1H3.
What are the key properties of 8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one?
8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one has a molecular weight of 326.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 121154869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).