3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one

C13H10BrN3O2 — CID 102054420

IUPAC3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1Cn1cc(CBr)nn1
InChIInChI=1S/C13H10BrN3O2/c14-6-11-8-17(16-15-11)7-10-5-9-3-1-2-4-12(9)19-13(10)18/h1-5,8H,6-7H2
InChIKeyGOCCHPQAYHCPQN-UHFFFAOYSA-N
MW320.15 g/mol
LogP2.33
Rot. Bonds3

About 3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one

3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one (PubChem CID 102054420) has the molecular formula C13H10BrN3O2 and a molecular weight of 320.15 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one
PubChem CID102054420
Molecular FormulaC13H10BrN3O2
Molecular Weight320.15 g/mol
Exact Mass319.00
IUPAC Name3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1Cn1cc(CBr)nn1
InChIInChI=1S/C13H10BrN3O2/c14-6-11-8-17(16-15-11)7-10-5-9-3-1-2-4-12(9)19-13(10)18/h1-5,8H,6-7H2
InChIKeyGOCCHPQAYHCPQN-UHFFFAOYSA-N
XLogP2.33
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one
CID 102054426
3-(1-benzyltriazol-4-yl)chromen-2-one
CID 71541027
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
3-(2-bromoethyl)chromen-2-one;methanamine
CID 175061055
3-(hydroxymethyl)chromen-2-one
CID 22921481
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 55071823
3-[[4-(bromomethyl)triazol-1-yl]methyl]-2-methylpyridine
CID 130571658
2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine
CID 167094657
4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole
CID 102878737
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 55071824
2-[2-[(2-oxochromen-3-yl)methylsulfanyl]ethyl]guanidine
CID 167094479

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one (CID 102054420) is 3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one is O=c1oc2ccccc2cc1Cn1cc(CBr)nn1.
What is the InChIKey of 3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one?
The InChIKey is GOCCHPQAYHCPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2/c14-6-11-8-17(16-15-11)7-10-5-9-3-1-2-4-12(9)19-13(10)18/h1-5,8H,6-7H2.
What are the key properties of 3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one?
3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one has a molecular weight of 320.15 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 102054420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).