5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole

C15H12BrClN4OS — CID 8861502

IUPAC5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
SMILESCOc1ccc(CSc2nnnn2-c2cccc(Cl)c2)cc1Br
InChIInChI=1S/C15H12BrClN4OS/c1-22-14-6-5-10(7-13(14)16)9-23-15-18-19-20-21(15)12-4-2-3-11(17)8-12/h2-8H,9H2,1H3
InChIKeyDUASLLOBRAYAFM-UHFFFAOYSA-N
MW411.71 g/mol
LogP4.38
Rot. Bonds5

About 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole

5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole (PubChem CID 8861502) has the molecular formula C15H12BrClN4OS and a molecular weight of 411.71 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
PubChem CID8861502
Molecular FormulaC15H12BrClN4OS
Molecular Weight411.71 g/mol
Exact Mass409.96
IUPAC Name5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
SMILESCOc1ccc(CSc2nnnn2-c2cccc(Cl)c2)cc1Br
InChIInChI=1S/C15H12BrClN4OS/c1-22-14-6-5-10(7-13(14)16)9-23-15-18-19-20-21(15)12-4-2-3-11(17)8-12/h2-8H,9H2,1H3
InChIKeyDUASLLOBRAYAFM-UHFFFAOYSA-N
XLogP4.38
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.71
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
CID 8861158
1-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 8859943
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
CID 8594550
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole
CID 55431609
1-(3-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
CID 833720
5-[(3-bromophenyl)methylsulfanyl]-1-(4-chlorophenyl)tetrazole
CID 7856912
2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]pyridine
CID 18122497
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanol
CID 17437726
1-[3-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 8858539
N-[3-[5-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 46572571
(2R)-3-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-2-methylpropanenitrile
CID 8860060

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole (CID 8861502) is 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole is COc1ccc(CSc2nnnn2-c2cccc(Cl)c2)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole?
The InChIKey is DUASLLOBRAYAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN4OS/c1-22-14-6-5-10(7-13(14)16)9-23-15-18-19-20-21(15)12-4-2-3-11(17)8-12/h2-8H,9H2,1H3.
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole?
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole has a molecular weight of 411.71 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole is sourced from PubChem (CID 8861502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).