7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole

C17H13BrN4O2 — CID 50849758

IUPAC7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
SMILESCOc1cc(Br)c2oc(-c3ccc(C)c(-n4cnnc4)c3)nc2c1
InChIInChI=1S/C17H13BrN4O2/c1-10-3-4-11(5-15(10)22-8-19-20-9-22)17-21-14-7-12(23-2)6-13(18)16(14)24-17/h3-9H,1-2H3
InChIKeyARYUFECQKMZBGX-UHFFFAOYSA-N
MW385.22 g/mol
LogP4.16
Rot. Bonds3

About 7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole

7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 50849758) has the molecular formula C17H13BrN4O2 and a molecular weight of 385.22 g/mol. Its IUPAC name is 7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
PubChem CID50849758
Molecular FormulaC17H13BrN4O2
Molecular Weight385.22 g/mol
Exact Mass384.02
IUPAC Name7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
SMILESCOc1cc(Br)c2oc(-c3ccc(C)c(-n4cnnc4)c3)nc2c1
InChIInChI=1S/C17H13BrN4O2/c1-10-3-4-11(5-15(10)22-8-19-20-9-22)17-21-14-7-12(23-2)6-13(18)16(14)24-17/h3-9H,1-2H3
InChIKeyARYUFECQKMZBGX-UHFFFAOYSA-N
XLogP4.16
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole (CID 50849758) is 7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole is COc1cc(Br)c2oc(-c3ccc(C)c(-n4cnnc4)c3)nc2c1.
What is the InChIKey of 7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole?
The InChIKey is ARYUFECQKMZBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O2/c1-10-3-4-11(5-15(10)22-8-19-20-9-22)17-21-14-7-12(23-2)6-13(18)16(14)24-17/h3-9H,1-2H3.
What are the key properties of 7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole?
7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole has a molecular weight of 385.22 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methoxy-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 50849758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).