8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C34H32BBr2IN6O6 — CID 158659019

IUPAC8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESBrc1cc(I)cn2ncnc12.COC(=O)c1cccc(-c2cc(Br)c3ncnn3c2)c1.COC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H19BO4.C14H10BrN3O2.C6H3BrIN3/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-11)12(16)17-5;1-20-14(19)10-4-2-3-9(5-10)11-6-12(15)13-16-8-17-18(13)7-11;7-5-1-4(8)2-11-6(5)9-3-10-11/h6-9H,1-5H3;2-8H,1H3;1-3H
InChIKeyICNBFZHUWIPINW-UHFFFAOYSA-N
MW918.19 g/mol
LogP6.81
Rot. Bonds4

About 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 158659019) has the molecular formula C34H32BBr2IN6O6 and a molecular weight of 918.19 g/mol. Its IUPAC name is 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID158659019
Molecular FormulaC34H32BBr2IN6O6
Molecular Weight918.19 g/mol
Exact Mass915.99
IUPAC Name8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESBrc1cc(I)cn2ncnc12.COC(=O)c1cccc(-c2cc(Br)c3ncnn3c2)c1.COC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H19BO4.C14H10BrN3O2.C6H3BrIN3/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-11)12(16)17-5;1-20-14(19)10-4-2-3-9(5-10)11-6-12(15)13-16-8-17-18(13)7-11;7-5-1-4(8)2-11-6(5)9-3-10-11/h6-9H,1-5H3;2-8H,1H3;1-3H
InChIKeyICNBFZHUWIPINW-UHFFFAOYSA-N
XLogP6.81
TPSA131.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.19
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 158659019) is 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is Brc1cc(I)cn2ncnc12.COC(=O)c1cccc(-c2cc(Br)c3ncnn3c2)c1.COC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is ICNBFZHUWIPINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO4.C14H10BrN3O2.C6H3BrIN3/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-11)12(16)17-5;1-20-14(19)10-4-2-3-9(5-10)11-6-12(15)13-16-8-17-18(13)7-11;7-5-1-4(8)2-11-6(5)9-3-10-11/h6-9H,1-5H3;2-8H,1H3;1-3H.
What are the key properties of 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 918.19 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-iodo-[1,2,4]triazolo[1,5-a]pyridine;methyl 3-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 158659019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).