1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

C17H15BrN4OS — CID 30967494

IUPAC1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H15BrN4OS/c1-11-4-3-5-15(12(11)2)22-17(19-20-21-22)24-10-16(23)13-6-8-14(18)9-7-13/h3-9H,10H2,1-2H3
InChIKeyMESOBANJALPPLF-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.02
Rot. Bonds5

About 1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 30967494) has the molecular formula C17H15BrN4OS and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID30967494
Molecular FormulaC17H15BrN4OS
Molecular Weight403.31 g/mol
Exact Mass402.01
IUPAC Name1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H15BrN4OS/c1-11-4-3-5-15(12(11)2)22-17(19-20-21-22)24-10-16(23)13-6-8-14(18)9-7-13/h3-9H,10H2,1-2H3
InChIKeyMESOBANJALPPLF-UHFFFAOYSA-N
XLogP4.02
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4043984
1-(4-bromophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562864
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
1-(3-bromophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7674908
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
N-(3-acetylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 9150724
N-[4-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]acetamide
CID 51184705
N-benzhydryl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 26643650
4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate
CID 5160454
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 17486915
1-(2,6-dimethylmorpholin-4-yl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 84838453

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (CID 30967494) is 1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1cccc(-n2nnnc2SCC(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of 1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is MESOBANJALPPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4OS/c1-11-4-3-5-15(12(11)2)22-17(19-20-21-22)24-10-16(23)13-6-8-14(18)9-7-13/h3-9H,10H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 403.31 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 30967494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).