2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid

C13H11N5O2S — CID 82221408

IUPAC2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid
SMILESCc1nnc(-n2nnc(CC(=O)O)c2-c2ccccc2)s1
InChIInChI=1S/C13H11N5O2S/c1-8-14-16-13(21-8)18-12(9-5-3-2-4-6-9)10(15-17-18)7-11(19)20/h2-6H,7H2,1H3,(H,19,20)
InChIKeyDEIQGQRJISRCFQ-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.72
Rot. Bonds4

About 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid

2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid (PubChem CID 82221408) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid
PubChem CID82221408
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid
SMILESCc1nnc(-n2nnc(CC(=O)O)c2-c2ccccc2)s1
InChIInChI=1S/C13H11N5O2S/c1-8-14-16-13(21-8)18-12(9-5-3-2-4-6-9)10(15-17-18)7-11(19)20/h2-6H,7H2,1H3,(H,19,20)
InChIKeyDEIQGQRJISRCFQ-UHFFFAOYSA-N
XLogP1.72
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid
CID 82198087
2-(5-phenyl-1-propyltriazol-4-yl)acetic acid
CID 82205190
5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221255
5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221246
2-[1-(2-hydroxyethyl)-5-phenyltriazol-4-yl]acetic acid
CID 82210158
[5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 82221388
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 94962702
[5-(3,4-difluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazol-4-yl]methanamine
CID 94962757
5-(furan-2-yl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221240
2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671428
2-[3,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazol-4-yl]acetic acid
CID 65208615
5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 82221315

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid (CID 82221408) is 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid is Cc1nnc(-n2nnc(CC(=O)O)c2-c2ccccc2)s1.
What is the InChIKey of 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid?
The InChIKey is DEIQGQRJISRCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c1-8-14-16-13(21-8)18-12(9-5-3-2-4-6-9)10(15-17-18)7-11(19)20/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid?
2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid has a molecular weight of 301.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid is sourced from PubChem (CID 82221408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).