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

C14H13N5O2S — CID 94962702

IUPAC1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid
SMILESCc1nnc(-n2nnc(C(=O)O)c2CCc2ccccc2)s1
InChIInChI=1S/C14H13N5O2S/c1-9-15-17-14(22-9)19-11(12(13(20)21)16-18-19)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,20,21)
InChIKeyOJJSFJZEOURXST-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.91
Rot. Bonds5

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

1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid (PubChem CID 94962702) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid
PubChem CID94962702
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid
SMILESCc1nnc(-n2nnc(C(=O)O)c2CCc2ccccc2)s1
InChIInChI=1S/C14H13N5O2S/c1-9-15-17-14(22-9)19-11(12(13(20)21)16-18-19)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,20,21)
InChIKeyOJJSFJZEOURXST-UHFFFAOYSA-N
XLogP1.91
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 94962700
1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202366
5-(2-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221246
5-(furan-2-yl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221240
1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202367
1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82211982
5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221255
5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 94946159
2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenyltriazol-4-yl]acetic acid
CID 82221408
1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
CID 82209910
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
1-(5-benzyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxylic acid
CID 44632976

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid (CID 94962702) is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid is Cc1nnc(-n2nnc(C(=O)O)c2CCc2ccccc2)s1.
What is the InChIKey of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
The InChIKey is OJJSFJZEOURXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-9-15-17-14(22-9)19-11(12(13(20)21)16-18-19)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,20,21).
What are the key properties of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid has a molecular weight of 315.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94962702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).