2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid

C11H9F3N4O2S — CID 23502619

IUPAC2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid
SMILESCn1nnnc1SCc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H9F3N4O2S/c1-18-10(15-16-17-18)21-5-6-4-7(11(12,13)14)2-3-8(6)9(19)20/h2-4H,5H2,1H3,(H,19,20)
InChIKeyLRLVIIKTPPHGIR-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.22
Rot. Bonds4

About 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid

2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 23502619) has the molecular formula C11H9F3N4O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid
PubChem CID23502619
Molecular FormulaC11H9F3N4O2S
Molecular Weight318.28 g/mol
Exact Mass318.04
IUPAC Name2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid
SMILESCn1nnnc1SCc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H9F3N4O2S/c1-18-10(15-16-17-18)21-5-6-4-7(11(12,13)14)2-3-8(6)9(19)20/h2-4H,5H2,1H3,(H,19,20)
InChIKeyLRLVIIKTPPHGIR-UHFFFAOYSA-N
XLogP2.22
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.22
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)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid (CID 23502619) is 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid is Cn1nnnc1SCc1cc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is LRLVIIKTPPHGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c1-18-10(15-16-17-18)21-5-6-4-7(11(12,13)14)2-3-8(6)9(19)20/h2-4H,5H2,1H3,(H,19,20).
What are the key properties of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid?
2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 318.28 g/mol, XLogP of 2.22, 4 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)sulfanylmethyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 23502619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).