methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate

C9H8BrN5O2S — CID 104776625

IUPACmethyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1Sc1ccncc1Br
InChIInChI=1S/C9H8BrN5O2S/c1-17-8(16)5-15-9(12-13-14-15)18-7-2-3-11-4-6(7)10/h2-4H,5H2,1H3
InChIKeyYNRVMBIFVROIFI-UHFFFAOYSA-N
MW330.17 g/mol
LogP1.15
Rot. Bonds4

About methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate

methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate (PubChem CID 104776625) has the molecular formula C9H8BrN5O2S and a molecular weight of 330.17 g/mol. Its IUPAC name is methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
PubChem CID104776625
Molecular FormulaC9H8BrN5O2S
Molecular Weight330.17 g/mol
Exact Mass328.96
IUPAC Namemethyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1Sc1ccncc1Br
InChIInChI=1S/C9H8BrN5O2S/c1-17-8(16)5-15-9(12-13-14-15)18-7-2-3-11-4-6(7)10/h2-4H,5H2,1H3
InChIKeyYNRVMBIFVROIFI-UHFFFAOYSA-N
XLogP1.15
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate
CID 79399591
methyl 2-[5-[(5-bromo-3-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 104796026
methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 113454057
methyl 2-[5-(4,6-dimethoxypyrimidin-2-yl)sulfanyltetrazol-1-yl]acetate
CID 115354877
methyl 2-(5-pyrazolo[1,5-a]pyrazin-4-ylsulfanyltetrazol-1-yl)acetate
CID 104730112
methyl 2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
CID 81141370
methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate
CID 114491446
methyl 2-[5-[4-[1-(2-methoxy-2-oxoethyl)tetrazol-5-yl]phenyl]tetrazol-1-yl]acetate
CID 15007346
methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
CID 114332953
methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate
CID 106449589
2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid
CID 114883022
2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid
CID 104776610

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate (CID 104776625) is methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1Sc1ccncc1Br.
What is the InChIKey of methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate?
The InChIKey is YNRVMBIFVROIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O2S/c1-17-8(16)5-15-9(12-13-14-15)18-7-2-3-11-4-6(7)10/h2-4H,5H2,1H3.
What are the key properties of methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate?
methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate has a molecular weight of 330.17 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 104776625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).