2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid

C11H9F3N4O2S — CID 29070293

IUPAC2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N4O2S/c12-11(13,14)8-3-1-2-7(4-8)5-18-10(15-16-17-18)21-6-9(19)20/h1-4H,5-6H2,(H,19,20)
InChIKeyRKVXMMWLXGULSC-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.92
Rot. Bonds5

About 2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid

2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid (PubChem CID 29070293) has the molecular formula C11H9F3N4O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid
PubChem CID29070293
Molecular FormulaC11H9F3N4O2S
Molecular Weight318.28 g/mol
Exact Mass318.04
IUPAC Name2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N4O2S/c12-11(13,14)8-3-1-2-7(4-8)5-18-10(15-16-17-18)21-6-9(19)20/h1-4H,5-6H2,(H,19,20)
InChIKeyRKVXMMWLXGULSC-UHFFFAOYSA-N
XLogP1.92
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52529564
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-(1-benzyltetrazol-5-yl)sulfanylacetamide
CID 893684
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 34908513
N-methyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]methanamine
CID 55109247
2-(1-benzyltetrazol-5-yl)sulfanyl-N-tert-butylacetamide
CID 51258381
N-methyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]ethanamine
CID 103085277
2-[[4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018051
2-[1-(quinolin-8-ylmethyl)tetrazol-5-yl]sulfanylacetic acid
CID 81428061
2-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid
CID 54436497
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone
CID 27136129
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 27135865

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid (CID 29070293) is 2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1nnnn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is RKVXMMWLXGULSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c12-11(13,14)8-3-1-2-7(4-8)5-18-10(15-16-17-18)21-6-9(19)20/h1-4H,5-6H2,(H,19,20).
What are the key properties of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid?
2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 318.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 29070293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).