3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole

C15H14BrN3O3 — CID 134542777

IUPAC3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole
SMILESCOc1cccc(OC)c1-n1c(Br)nnc1-c1ccc(C)o1
InChIInChI=1S/C15H14BrN3O3/c1-9-7-8-12(22-9)14-17-18-15(16)19(14)13-10(20-2)5-4-6-11(13)21-3/h4-8H,1-3H3
InChIKeyVUJMUAXYJNNVKU-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.62
Rot. Bonds4

About 3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole

3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole (PubChem CID 134542777) has the molecular formula C15H14BrN3O3 and a molecular weight of 364.20 g/mol. Its IUPAC name is 3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole
PubChem CID134542777
Molecular FormulaC15H14BrN3O3
Molecular Weight364.20 g/mol
Exact Mass363.02
IUPAC Name3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole
SMILESCOc1cccc(OC)c1-n1c(Br)nnc1-c1ccc(C)o1
InChIInChI=1S/C15H14BrN3O3/c1-9-7-8-12(22-9)14-17-18-15(16)19(14)13-10(20-2)5-4-6-11(13)21-3/h4-8H,1-3H3
InChIKeyVUJMUAXYJNNVKU-UHFFFAOYSA-N
XLogP3.62
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine
CID 142359054
(E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]but-3-en-2-ol
CID 135340253
methyl 3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]benzoate
CID 135341194
[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methoxy]acetate
CID 135341188
ethyl (E)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]prop-2-enoate
CID 135340256
N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide
CID 135340220
ethyl (E)-4-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-oxobut-3-enoate
CID 140919068
(2R)-2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide
CID 134543912
2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide
CID 134543913
[4-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-methoxymethanol
CID 146572306
4-(2,6-dimethoxyphenyl)-3-methyl-5-(5-methylfuran-2-yl)-1,2,4-triazole;5-fluoro-2-(2-methylpropyl)pyrimidine;methanol;molecular hydrogen
CID 142359372
(2S)-2-(5-bromo-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
CID 134543041

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole?
The IUPAC name of 3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole (CID 134542777) is 3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole is COc1cccc(OC)c1-n1c(Br)nnc1-c1ccc(C)o1.
What is the InChIKey of 3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole?
The InChIKey is VUJMUAXYJNNVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3/c1-9-7-8-12(22-9)14-17-18-15(16)19(14)13-10(20-2)5-4-6-11(13)21-3/h4-8H,1-3H3.
What are the key properties of 3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole?
3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole has a molecular weight of 364.20 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazole is sourced from PubChem (CID 134542777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).