1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone

C16H13BrN4OS — CID 4043984

IUPAC1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccccc1-n1nnnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN4OS/c1-11-4-2-3-5-14(11)21-16(18-19-20-21)23-10-15(22)12-6-8-13(17)9-7-12/h2-9H,10H2,1H3
InChIKeyLNCWFBNMCFJLJW-UHFFFAOYSA-N
MW389.28 g/mol
LogP3.71
Rot. Bonds5

About 1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 4043984) has the molecular formula C16H13BrN4OS and a molecular weight of 389.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID4043984
Molecular FormulaC16H13BrN4OS
Molecular Weight389.28 g/mol
Exact Mass388.00
IUPAC Name1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccccc1-n1nnnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN4OS/c1-11-4-2-3-5-14(11)21-16(18-19-20-21)23-10-15(22)12-6-8-13(17)9-7-12/h2-9H,10H2,1H3
InChIKeyLNCWFBNMCFJLJW-UHFFFAOYSA-N
XLogP3.71
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30967494
4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate
CID 5160454
1-(4-methyl-3-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7646516
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
N-(2,6-dibromo-4-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2388271
1-(3-bromophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7674908
1-(4-bromophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562864
N-(3,5-dimethylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5137050
1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 24521045
1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 3537880
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980798

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 4043984) is 1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccccc1-n1nnnc1SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is LNCWFBNMCFJLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4OS/c1-11-4-2-3-5-14(11)21-16(18-19-20-21)23-10-15(22)12-6-8-13(17)9-7-12/h2-9H,10H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(4-bromophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 389.28 g/mol, XLogP of 3.71, 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-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 4043984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).