2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one

C18H17BrN4O3 — CID 60603269

IUPAC2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)n2nnc(-c3ccc(Br)cc3)n2)cc1OC
InChIInChI=1S/C18H17BrN4O3/c1-11(17(24)13-6-9-15(25-2)16(10-13)26-3)23-21-18(20-22-23)12-4-7-14(19)8-5-12/h4-11H,1-3H3
InChIKeyHVLRRDGKRIABJP-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.56
Rot. Bonds6

About 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one

2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one (PubChem CID 60603269) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one
PubChem CID60603269
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC Name2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)n2nnc(-c3ccc(Br)cc3)n2)cc1OC
InChIInChI=1S/C18H17BrN4O3/c1-11(17(24)13-6-9-15(25-2)16(10-13)26-3)23-21-18(20-22-23)12-4-7-14(19)8-5-12/h4-11H,1-3H3
InChIKeyHVLRRDGKRIABJP-UHFFFAOYSA-N
XLogP3.56
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one?
The IUPAC name of 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one (CID 60603269) is 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one is COc1ccc(C(=O)C(C)n2nnc(-c3ccc(Br)cc3)n2)cc1OC.
What is the InChIKey of 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one?
The InChIKey is HVLRRDGKRIABJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-11(17(24)13-6-9-15(25-2)16(10-13)26-3)23-21-18(20-22-23)12-4-7-14(19)8-5-12/h4-11H,1-3H3.
What are the key properties of 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one?
2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one has a molecular weight of 417.26 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 60603269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).