6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one

C23H24BrN5O2 — CID 102342502

IUPAC6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one
SMILESCCN(CC)c1cc2oc(=O)c(-n3cc(-c4ccc(N(C)C)cc4)nn3)cc2cc1Br
InChIInChI=1S/C23H24BrN5O2/c1-5-28(6-2)20-13-22-16(11-18(20)24)12-21(23(30)31-22)29-14-19(25-26-29)15-7-9-17(10-8-15)27(3)4/h7-14H,5-6H2,1-4H3
InChIKeyWEUZOQVKQUINMM-UHFFFAOYSA-N
MW482.38 g/mol
LogP4.72
Rot. Bonds6

About 6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one

6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one (PubChem CID 102342502) has the molecular formula C23H24BrN5O2 and a molecular weight of 482.38 g/mol. Its IUPAC name is 6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one
PubChem CID102342502
Molecular FormulaC23H24BrN5O2
Molecular Weight482.38 g/mol
Exact Mass481.11
IUPAC Name6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one
SMILESCCN(CC)c1cc2oc(=O)c(-n3cc(-c4ccc(N(C)C)cc4)nn3)cc2cc1Br
InChIInChI=1S/C23H24BrN5O2/c1-5-28(6-2)20-13-22-16(11-18(20)24)12-21(23(30)31-22)29-14-19(25-26-29)15-7-9-17(10-8-15)27(3)4/h7-14H,5-6H2,1-4H3
InChIKeyWEUZOQVKQUINMM-UHFFFAOYSA-N
XLogP4.72
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 54.72
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

4-Methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one
CID 122192680
6-Bromo-4-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one
CID 76310664
4-[4-[(4-Aminophenoxy)methyl]triazol-1-yl]-6-bromochromen-2-one
CID 76310667
6-Bromo-4-(4-phenyltriazol-1-yl)chromen-2-one
CID 76314296
6-Bromo-4-[4-[(4-bromophenoxy)methyl]triazol-1-yl]chromen-2-one
CID 76317867
7-(Diethylamino)-3-[4-(3-hydroxypropyl)triazol-1-yl]chromen-2-one
CID 118737978
4-[4-(Anilinomethyl)triazol-1-yl]-6-bromochromen-2-one
CID 76325182
6-Bromo-4-[4-[(4-ethylphenoxy)methyl]triazol-1-yl]chromen-2-one
CID 76325183
7-Diethylamino-3-(4-phenyl-[1,2,3]triazol-1-yl)-chromen-2-one
CID 58971805
3-(1H-1,2,3-Benzotriazol-1-yl)-7-(diethylamino)-2H-chromen-2-one
CID 357006
7-(Diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one
CID 11668396
3-[4-[[Bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]-7-(diethylamino)chromen-2-one
CID 101786983

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one?
The IUPAC name of 6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one (CID 102342502) is 6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one?
The canonical SMILES for 6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one is CCN(CC)c1cc2oc(=O)c(-n3cc(-c4ccc(N(C)C)cc4)nn3)cc2cc1Br.
What is the InChIKey of 6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one?
The InChIKey is WEUZOQVKQUINMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O2/c1-5-28(6-2)20-13-22-16(11-18(20)24)12-21(23(30)31-22)29-14-19(25-26-29)15-7-9-17(10-8-15)27(3)4/h7-14H,5-6H2,1-4H3.
What are the key properties of 6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one?
6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one has a molecular weight of 482.38 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(diethylamino)-3-[4-[4-(dimethylamino)phenyl]triazol-1-yl]chromen-2-one is sourced from PubChem (CID 102342502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).