7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one

C14H12BrN3O3 — CID 62399455

IUPAC7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one
SMILESO=c1cc(Cn2cc(CCO)nn2)c2ccc(Br)cc2o1
InChIInChI=1S/C14H12BrN3O3/c15-10-1-2-12-9(5-14(20)21-13(12)6-10)7-18-8-11(3-4-19)16-17-18/h1-2,5-6,8,19H,3-4,7H2
InChIKeyNBHATDRSABMHLN-UHFFFAOYSA-N
MW350.17 g/mol
LogP1.73
Rot. Bonds4

About 7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one

7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one (PubChem CID 62399455) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one
PubChem CID62399455
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one
SMILESO=c1cc(Cn2cc(CCO)nn2)c2ccc(Br)cc2o1
InChIInChI=1S/C14H12BrN3O3/c15-10-1-2-12-9(5-14(20)21-13(12)6-10)7-18-8-11(3-4-19)16-17-18/h1-2,5-6,8,19H,3-4,7H2
InChIKeyNBHATDRSABMHLN-UHFFFAOYSA-N
XLogP1.73
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one (CID 62399455) is 7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one is O=c1cc(Cn2cc(CCO)nn2)c2ccc(Br)cc2o1.
What is the InChIKey of 7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one?
The InChIKey is NBHATDRSABMHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-10-1-2-12-9(5-14(20)21-13(12)6-10)7-18-8-11(3-4-19)16-17-18/h1-2,5-6,8,19H,3-4,7H2.
What are the key properties of 7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one?
7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one has a molecular weight of 350.17 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 62399455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).