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

C14H13BrN4O2 — CID 66214446

IUPAC7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one
SMILESCNCc1cn(Cc2cc(=O)oc3cc(Br)ccc23)nn1
InChIInChI=1S/C14H13BrN4O2/c1-16-6-11-8-19(18-17-11)7-9-4-14(20)21-13-5-10(15)2-3-12(9)13/h2-5,8,16H,6-7H2,1H3
InChIKeyLPOZRXJEHASGBL-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.91
Rot. Bonds4

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

7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one (PubChem CID 66214446) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one
PubChem CID66214446
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one
SMILESCNCc1cn(Cc2cc(=O)oc3cc(Br)ccc23)nn1
InChIInChI=1S/C14H13BrN4O2/c1-16-6-11-8-19(18-17-11)7-9-4-14(20)21-13-5-10(15)2-3-12(9)13/h2-5,8,16H,6-7H2,1H3
InChIKeyLPOZRXJEHASGBL-UHFFFAOYSA-N
XLogP1.91
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.91
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-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one (CID 66214446) is 7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one is CNCc1cn(Cc2cc(=O)oc3cc(Br)ccc23)nn1.
What is the InChIKey of 7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one?
The InChIKey is LPOZRXJEHASGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-16-6-11-8-19(18-17-11)7-9-4-14(20)21-13-5-10(15)2-3-12(9)13/h2-5,8,16H,6-7H2,1H3.
What are the key properties of 7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one?
7-bromo-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one has a molecular weight of 349.19 g/mol, XLogP of 1.91, 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-(methylaminomethyl)triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 66214446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).