4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid

C10H7F3N4O2S — CID 62701589

IUPAC4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
SMILESCn1nnnc1Sc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C10H7F3N4O2S/c1-17-9(14-15-16-17)20-5-2-3-6(8(18)19)7(4-5)10(11,12)13/h2-4H,1H3,(H,18,19)
InChIKeyLJGJCEHEYDQWOJ-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.08
Rot. Bonds3

About 4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid

4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid (PubChem CID 62701589) has the molecular formula C10H7F3N4O2S and a molecular weight of 304.25 g/mol. Its IUPAC name is 4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
PubChem CID62701589
Molecular FormulaC10H7F3N4O2S
Molecular Weight304.25 g/mol
Exact Mass304.02
IUPAC Name4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
SMILESCn1nnnc1Sc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C10H7F3N4O2S/c1-17-9(14-15-16-17)20-5-2-3-6(8(18)19)7(4-5)10(11,12)13/h2-4H,1H3,(H,18,19)
InChIKeyLJGJCEHEYDQWOJ-UHFFFAOYSA-N
XLogP2.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid (CID 62701589) is 4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid is Cn1nnnc1Sc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid?
The InChIKey is LJGJCEHEYDQWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O2S/c1-17-9(14-15-16-17)20-5-2-3-6(8(18)19)7(4-5)10(11,12)13/h2-4H,1H3,(H,18,19).
What are the key properties of 4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid?
4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid has a molecular weight of 304.25 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62701589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).