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

C10H11BrN4OS — CID 8594550

IUPAC5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
SMILESCOc1ccc(CSc2nnnn2C)cc1Br
InChIInChI=1S/C10H11BrN4OS/c1-15-10(12-13-14-15)17-6-7-3-4-9(16-2)8(11)5-7/h3-5H,6H2,1-2H3
InChIKeyKINJTTAMKAENSR-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.27
Rot. Bonds4

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

5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole (PubChem CID 8594550) has the molecular formula C10H11BrN4OS and a molecular weight of 315.20 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
PubChem CID8594550
Molecular FormulaC10H11BrN4OS
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
SMILESCOc1ccc(CSc2nnnn2C)cc1Br
InChIInChI=1S/C10H11BrN4OS/c1-15-10(12-13-14-15)17-6-7-3-4-9(16-2)8(11)5-7/h3-5H,6H2,1-2H3
InChIKeyKINJTTAMKAENSR-UHFFFAOYSA-N
XLogP2.27
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole
CID 55431609
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
CID 8861502
[2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 66150688
(5-bromo-2-methoxyphenyl)methyl-[2-(1-methyltetrazol-5-yl)sulfanylethyl]azanium chloride
CID 44664242
2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 60672064
2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191
[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-pyridinyl]methanamine
CID 63882476
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
2-bromo-4-[(3-bromophenyl)sulfanylmethyl]-1-methoxybenzene
CID 63458320
4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]phenol
CID 54970698
2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile
CID 103758794

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole (CID 8594550) is 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole is COc1ccc(CSc2nnnn2C)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole?
The InChIKey is KINJTTAMKAENSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4OS/c1-15-10(12-13-14-15)17-6-7-3-4-9(16-2)8(11)5-7/h3-5H,6H2,1-2H3.
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole?
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole has a molecular weight of 315.20 g/mol, XLogP of 2.27, 4 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-methyltetrazole is sourced from PubChem (CID 8594550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).