2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C7H4F3N5O2S2 — CID 18707768

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCn1nnnc1Sc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C7H4F3N5O2S2/c1-15-5(12-13-14-15)19-6-11-3(7(8,9)10)2(18-6)4(16)17/h1H3,(H,16,17)
InChIKeyXUFJQFJNCUQSSN-UHFFFAOYSA-N
MW311.27 g/mol
LogP1.53
Rot. Bonds3

About 2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18707768) has the molecular formula C7H4F3N5O2S2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18707768
Molecular FormulaC7H4F3N5O2S2
Molecular Weight311.27 g/mol
Exact Mass310.98
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCn1nnnc1Sc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C7H4F3N5O2S2/c1-15-5(12-13-14-15)19-6-11-3(7(8,9)10)2(18-6)4(16)17/h1H3,(H,16,17)
InChIKeyXUFJQFJNCUQSSN-UHFFFAOYSA-N
XLogP1.53
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18707768) is 2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is Cn1nnnc1Sc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is XUFJQFJNCUQSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N5O2S2/c1-15-5(12-13-14-15)19-6-11-3(7(8,9)10)2(18-6)4(16)17/h1H3,(H,16,17).
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18707768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).