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

C10H7F3N4O2S — CID 62701761

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid
SMILESCn1nnnc1Sc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C10H7F3N4O2S/c1-17-9(14-15-16-17)20-7-3-2-5(10(11,12)13)4-6(7)8(18)19/h2-4H,1H3,(H,18,19)
InChIKeyYGNRUGKHLVGHAU-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.08
Rot. Bonds3

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

2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid (PubChem CID 62701761) has the molecular formula C10H7F3N4O2S and a molecular weight of 304.25 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid
PubChem CID62701761
Molecular FormulaC10H7F3N4O2S
Molecular Weight304.25 g/mol
Exact Mass304.02
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid
SMILESCn1nnnc1Sc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C10H7F3N4O2S/c1-17-9(14-15-16-17)20-7-3-2-5(10(11,12)13)4-6(7)8(18)19/h2-4H,1H3,(H,18,19)
InChIKeyYGNRUGKHLVGHAU-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 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid (CID 62701761) is 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid is Cn1nnnc1Sc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid?
The InChIKey is YGNRUGKHLVGHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O2S/c1-17-9(14-15-16-17)20-7-3-2-5(10(11,12)13)4-6(7)8(18)19/h2-4H,1H3,(H,18,19).
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid?
2-(1-methyltetrazol-5-yl)sulfanyl-5-(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 2-(1-methyltetrazol-5-yl)sulfanyl-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62701761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).