2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid

C10H8ClFN4O2S — CID 112651716

IUPAC2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCc1cccc(F)c1Cl
InChIInChI=1S/C10H8ClFN4O2S/c11-9-6(2-1-3-7(9)12)5-19-10-13-14-15-16(10)4-8(17)18/h1-3H,4-5H2,(H,17,18)
InChIKeyVIMWMQFCLSWIPU-UHFFFAOYSA-N
MW302.72 g/mol
LogP1.84
Rot. Bonds5

About 2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid

2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid (PubChem CID 112651716) has the molecular formula C10H8ClFN4O2S and a molecular weight of 302.72 g/mol. Its IUPAC name is 2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid
PubChem CID112651716
Molecular FormulaC10H8ClFN4O2S
Molecular Weight302.72 g/mol
Exact Mass302.00
IUPAC Name2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCc1cccc(F)c1Cl
InChIInChI=1S/C10H8ClFN4O2S/c11-9-6(2-1-3-7(9)12)5-19-10-13-14-15-16(10)4-8(17)18/h1-3H,4-5H2,(H,17,18)
InChIKeyVIMWMQFCLSWIPU-UHFFFAOYSA-N
XLogP1.84
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]acetic acid
CID 81461870
2-[5-[(2,3-dichlorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine
CID 107306669
2-(5-methylsulfanyltetrazol-1-yl)acetic acid
CID 20670743
2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid
CID 58678288
2-[3-[(2,3-difluorophenyl)methylsulfanyl]-6-methyl-5-oxo-1,2,4-triazin-2-yl]acetic acid
CID 143241861
2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 5302586
methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 107878500
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoate
CID 4520504
2-[5-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]tetrazol-1-yl]ethanol
CID 104795012
2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 112651713

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid (CID 112651716) is 2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1SCc1cccc(F)c1Cl.
What is the InChIKey of 2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid?
The InChIKey is VIMWMQFCLSWIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN4O2S/c11-9-6(2-1-3-7(9)12)5-19-10-13-14-15-16(10)4-8(17)18/h1-3H,4-5H2,(H,17,18).
What are the key properties of 2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid?
2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid has a molecular weight of 302.72 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 112651716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).