(5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone

C12H12BrN3O3 — CID 106461753

IUPAC(5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)c2c(Br)nnn2C)c1
InChIInChI=1S/C12H12BrN3O3/c1-16-10(12(13)14-15-16)11(17)7-4-8(18-2)6-9(5-7)19-3/h4-6H,1-3H3
InChIKeyLHAFZOZOGKNLEM-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.83
Rot. Bonds4

About (5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone

(5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone (PubChem CID 106461753) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone
PubChem CID106461753
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)c2c(Br)nnn2C)c1
InChIInChI=1S/C12H12BrN3O3/c1-16-10(12(13)14-15-16)11(17)7-4-8(18-2)6-9(5-7)19-3/h4-6H,1-3H3
InChIKeyLHAFZOZOGKNLEM-UHFFFAOYSA-N
XLogP1.83
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-bromo-5-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464279
(5-bromo-3-methyltriazol-4-yl)-pyridin-4-ylmethanone
CID 106461467
(4-bromo-3-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464396
(5-bromo-3-methyltriazol-4-yl)-(3-chloro-4-fluorophenyl)methanone
CID 106461546
[4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464156
(5-bromo-3-methyltriazol-4-yl)-(2-methylpyrazol-3-yl)methanone
CID 106464340
(5-bromo-3-methyltriazol-4-yl)-(2,6-dichlorophenyl)methanone
CID 106464381
(5-amino-2-bromophenyl)-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464237
(5-bromo-3-methyltriazol-4-yl)-(3,4-dihydro-2H-pyran-5-yl)methanone
CID 130597637
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate
CID 130597548
(4-bromo-2,6-difluorophenyl)-(3,5-dimethoxyphenyl)methanone
CID 115785405
1,3,5-trimethoxybenzene;urea
CID 174919725

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone (CID 106461753) is (5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)c2c(Br)nnn2C)c1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone?
The InChIKey is LHAFZOZOGKNLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-16-10(12(13)14-15-16)11(17)7-4-8(18-2)6-9(5-7)19-3/h4-6H,1-3H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone?
(5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone has a molecular weight of 326.15 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 106461753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).