7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one

C18H22N4O3 — CID 118737978

IUPAC7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-n3cc(CCCO)nn3)c(=O)oc2c1
InChIInChI=1S/C18H22N4O3/c1-3-21(4-2)15-8-7-13-10-16(18(24)25-17(13)11-15)22-12-14(19-20-22)6-5-9-23/h7-8,10-12,23H,3-6,9H2,1-2H3
InChIKeyXBBUJSPWKAEXJB-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.14
Rot. Bonds7

About 7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one

7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one (PubChem CID 118737978) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one
PubChem CID118737978
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-n3cc(CCCO)nn3)c(=O)oc2c1
InChIInChI=1S/C18H22N4O3/c1-3-21(4-2)15-8-7-13-10-16(18(24)25-17(13)11-15)22-12-14(19-20-22)6-5-9-23/h7-8,10-12,23H,3-6,9H2,1-2H3
InChIKeyXBBUJSPWKAEXJB-UHFFFAOYSA-N
XLogP2.14
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one (CID 118737978) is 7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one is CCN(CC)c1ccc2cc(-n3cc(CCCO)nn3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one?
The InChIKey is XBBUJSPWKAEXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-21(4-2)15-8-7-13-10-16(18(24)25-17(13)11-15)22-12-14(19-20-22)6-5-9-23/h7-8,10-12,23H,3-6,9H2,1-2H3.
What are the key properties of 7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one?
7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one has a molecular weight of 342.40 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one is sourced from PubChem (CID 118737978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).