3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one

C14H12BrN3O3 — CID 102054426

IUPAC3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(Cn3cc(CBr)nn3)c(=O)oc12
InChIInChI=1S/C14H12BrN3O3/c1-20-12-4-2-3-9-5-10(14(19)21-13(9)12)7-18-8-11(6-15)16-17-18/h2-5,8H,6-7H2,1H3
InChIKeyXRBZAUVAHIFVCQ-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.34
Rot. Bonds4

About 3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one

3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one (PubChem CID 102054426) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one
PubChem CID102054426
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(Cn3cc(CBr)nn3)c(=O)oc12
InChIInChI=1S/C14H12BrN3O3/c1-20-12-4-2-3-9-5-10(14(19)21-13(9)12)7-18-8-11(6-15)16-17-18/h2-5,8H,6-7H2,1H3
InChIKeyXRBZAUVAHIFVCQ-UHFFFAOYSA-N
XLogP2.34
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one (CID 102054426) is 3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one is COc1cccc2cc(Cn3cc(CBr)nn3)c(=O)oc12.
What is the InChIKey of 3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one?
The InChIKey is XRBZAUVAHIFVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-20-12-4-2-3-9-5-10(14(19)21-13(9)12)7-18-8-11(6-15)16-17-18/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one?
3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one has a molecular weight of 350.17 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one is sourced from PubChem (CID 102054426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).