(3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone

C11H10BrN3O3 — CID 103523100

IUPAC(3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone
SMILESCOc1ccc(C(=O)c2cn[nH]n2)c(OC)c1Br
InChIInChI=1S/C11H10BrN3O3/c1-17-8-4-3-6(11(18-2)9(8)12)10(16)7-5-13-15-14-7/h3-5H,1-2H3,(H,13,14,15)
InChIKeyTZNOIBNBTMRRTM-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.82
Rot. Bonds4

About (3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone

(3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone (PubChem CID 103523100) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is (3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone
PubChem CID103523100
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name(3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone
SMILESCOc1ccc(C(=O)c2cn[nH]n2)c(OC)c1Br
InChIInChI=1S/C11H10BrN3O3/c1-17-8-4-3-6(11(18-2)9(8)12)10(16)7-5-13-15-14-7/h3-5H,1-2H3,(H,13,14,15)
InChIKeyTZNOIBNBTMRRTM-UHFFFAOYSA-N
XLogP1.82
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-hydroxy-3-methoxy-2-(2H-triazol-4-yl)phenyl]-(2H-triazol-4-yl)methanone
CID 171855040
(3-bromo-2,4-dimethoxyphenyl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 103524389
(3-bromo-2,4-dimethoxyphenyl)-(3-ethyl-2-pyridinyl)methanone
CID 103523114
(3-bromo-2,4-dimethoxyphenyl)-(3,5-dibromophenyl)methanone
CID 107977574
(3-bromo-2,4-dimethoxyphenyl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 103524383
(3-bromo-2,4-dimethoxyphenyl)-(5-methyl-3-pyridinyl)methanone
CID 103524405
1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366
1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one
CID 103523128
1-(3-bromo-2,4-dimethoxyphenyl)-2-phenoxyethanone
CID 103523048
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)propan-1-one
CID 84814233
1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one
CID 103524317

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone?
The IUPAC name of (3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone (CID 103523100) is (3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone.
What is the SMILES notation for (3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone?
The canonical SMILES for (3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone is COc1ccc(C(=O)c2cn[nH]n2)c(OC)c1Br.
What is the InChIKey of (3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone?
The InChIKey is TZNOIBNBTMRRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-17-8-4-3-6(11(18-2)9(8)12)10(16)7-5-13-15-14-7/h3-5H,1-2H3,(H,13,14,15).
What are the key properties of (3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone?
(3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone has a molecular weight of 312.12 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,4-dimethoxyphenyl)-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 103523100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).