2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

C9H6F3N5O2S — CID 79880064

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCn1nnnc1Sc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C9H6F3N5O2S/c1-17-8(14-15-16-17)20-6-4(7(18)19)2-3-5(13-6)9(10,11)12/h2-3H,1H3,(H,18,19)
InChIKeyCTLYWFUIEFWQIA-UHFFFAOYSA-N
MW305.24 g/mol
LogP1.47
Rot. Bonds3

About 2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79880064) has the molecular formula C9H6F3N5O2S and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79880064
Molecular FormulaC9H6F3N5O2S
Molecular Weight305.24 g/mol
Exact Mass305.02
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCn1nnnc1Sc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C9H6F3N5O2S/c1-17-8(14-15-16-17)20-6-4(7(18)19)2-3-5(13-6)9(10,11)12/h2-3H,1H3,(H,18,19)
InChIKeyCTLYWFUIEFWQIA-UHFFFAOYSA-N
XLogP1.47
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79880064) is 2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is Cn1nnnc1Sc1nc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is CTLYWFUIEFWQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5O2S/c1-17-8(14-15-16-17)20-6-4(7(18)19)2-3-5(13-6)9(10,11)12/h2-3H,1H3,(H,18,19).
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 305.24 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79880064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).