methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate

C10H10BrN5O2S — CID 113454057

IUPACmethyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1SCc1ccc(Br)cn1
InChIInChI=1S/C10H10BrN5O2S/c1-18-9(17)5-16-10(13-14-15-16)19-6-8-3-2-7(11)4-12-8/h2-4H,5-6H2,1H3
InChIKeyKFDFVTXFLQZINW-UHFFFAOYSA-N
MW344.19 g/mol
LogP1.30
Rot. Bonds5

About methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate

methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate (PubChem CID 113454057) has the molecular formula C10H10BrN5O2S and a molecular weight of 344.19 g/mol. Its IUPAC name is methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
PubChem CID113454057
Molecular FormulaC10H10BrN5O2S
Molecular Weight344.19 g/mol
Exact Mass342.97
IUPAC Namemethyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1SCc1ccc(Br)cn1
InChIInChI=1S/C10H10BrN5O2S/c1-18-9(17)5-16-10(13-14-15-16)19-6-8-3-2-7(11)4-12-8/h2-4H,5-6H2,1H3
InChIKeyKFDFVTXFLQZINW-UHFFFAOYSA-N
XLogP1.30
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[5-[(5-bromo-3-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 104796026
2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]ethanamine
CID 113454341
N-[2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
CID 104811481
methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 107878500
methyl 2-[5-[(3-bromo-4-pyridinyl)sulfanyl]tetrazol-1-yl]acetate
CID 104776625
4-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol
CID 115622324
methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate
CID 114491446
5-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyridine
CID 115622292
methyl 2-[5-(4-phenylbutylsulfanyl)tetrazol-1-yl]acetate
CID 114332953
methyl 2-[5-(2-propoxyethylsulfanyl)tetrazol-1-yl]acetate
CID 106449589
methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate
CID 79399591
methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate
CID 115465794

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate (CID 113454057) is methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1SCc1ccc(Br)cn1.
What is the InChIKey of methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate?
The InChIKey is KFDFVTXFLQZINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN5O2S/c1-18-9(17)5-16-10(13-14-15-16)19-6-8-3-2-7(11)4-12-8/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate?
methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate has a molecular weight of 344.19 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 113454057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).