5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid

C12H8FN5O2S — CID 82221246

IUPAC5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
SMILESCc1nnc(-n2nnc(C(=O)O)c2-c2ccccc2F)s1
InChIInChI=1S/C12H8FN5O2S/c1-6-14-16-12(21-6)18-10(9(11(19)20)15-17-18)7-4-2-3-5-8(7)13/h2-5H,1H3,(H,19,20)
InChIKeyNVXISQIBMKIMER-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.93
Rot. Bonds3

About 5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid

5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid (PubChem CID 82221246) has the molecular formula C12H8FN5O2S and a molecular weight of 305.29 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
PubChem CID82221246
Molecular FormulaC12H8FN5O2S
Molecular Weight305.29 g/mol
Exact Mass305.04
IUPAC Name5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
SMILESCc1nnc(-n2nnc(C(=O)O)c2-c2ccccc2F)s1
InChIInChI=1S/C12H8FN5O2S/c1-6-14-16-12(21-6)18-10(9(11(19)20)15-17-18)7-4-2-3-5-8(7)13/h2-5H,1H3,(H,19,20)
InChIKeyNVXISQIBMKIMER-UHFFFAOYSA-N
XLogP1.93
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 82221388
5-(furan-2-yl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221240
1-(2-ethylphenyl)-5-(2-fluorophenyl)triazole-4-carboxylic acid
CID 94940430
5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221255
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 94962702
2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid
CID 82221408
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 94962700
5-(2-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylic acid
CID 105494099
5-(2-methoxyphenyl)-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940466
1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 94940465
(2-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753220
1-(3-fluoro-2-methylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 53331236

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid (CID 82221246) is 5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid is Cc1nnc(-n2nnc(C(=O)O)c2-c2ccccc2F)s1.
What is the InChIKey of 5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid?
The InChIKey is NVXISQIBMKIMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN5O2S/c1-6-14-16-12(21-6)18-10(9(11(19)20)15-17-18)7-4-2-3-5-8(7)13/h2-5H,1H3,(H,19,20).
What are the key properties of 5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid?
5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid has a molecular weight of 305.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82221246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).