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

C17H17BrN4O2S — CID 55431609

IUPAC5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole
SMILESCOc1ccc(Cn2nnnc2SCc2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C17H17BrN4O2S/c1-23-14-6-3-12(4-7-14)10-22-17(19-20-21-22)25-11-13-5-8-16(24-2)15(18)9-13/h3-9H,10-11H2,1-2H3
InChIKeyYUJBRTAVVXQPSE-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.79
Rot. Bonds7

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

5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole (PubChem CID 55431609) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole
PubChem CID55431609
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Name5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole
SMILESCOc1ccc(Cn2nnnc2SCc2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C17H17BrN4O2S/c1-23-14-6-3-12(4-7-14)10-22-17(19-20-21-22)25-11-13-5-8-16(24-2)15(18)9-13/h3-9H,10-11H2,1-2H3
InChIKeyYUJBRTAVVXQPSE-UHFFFAOYSA-N
XLogP3.79
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
CID 8594550
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile
CID 27092177
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18098906
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
CID 8861502
3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile
CID 24522665
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38841871
N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide
CID 56803433
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 51244716
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 18099111
7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one
CID 27092151

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole (CID 55431609) is 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole is COc1ccc(Cn2nnnc2SCc2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole?
The InChIKey is YUJBRTAVVXQPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c1-23-14-6-3-12(4-7-14)10-22-17(19-20-21-22)25-11-13-5-8-16(24-2)15(18)9-13/h3-9H,10-11H2,1-2H3.
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole?
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole has a molecular weight of 421.32 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole is sourced from PubChem (CID 55431609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).