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

C12H10N6O2S — CID 82221255

IUPAC5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
SMILESCc1nnc(-n2nnc(C(=O)O)c2-c2cccc(N)c2)s1
InChIInChI=1S/C12H10N6O2S/c1-6-14-16-12(21-6)18-10(9(11(19)20)15-17-18)7-3-2-4-8(13)5-7/h2-5H,13H2,1H3,(H,19,20)
InChIKeyQDKYCTQFNZLDDP-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.37
Rot. Bonds3

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

5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid (PubChem CID 82221255) has the molecular formula C12H10N6O2S and a molecular weight of 302.32 g/mol. Its IUPAC name is 5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
PubChem CID82221255
Molecular FormulaC12H10N6O2S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
SMILESCc1nnc(-n2nnc(C(=O)O)c2-c2cccc(N)c2)s1
InChIInChI=1S/C12H10N6O2S/c1-6-14-16-12(21-6)18-10(9(11(19)20)15-17-18)7-3-2-4-8(13)5-7/h2-5H,13H2,1H3,(H,19,20)
InChIKeyQDKYCTQFNZLDDP-UHFFFAOYSA-N
XLogP1.37
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 94940637
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-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid
CID 82202489
1-(2,4-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940423
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-(2-phenylethyl)triazole-4-carboxylic acid
CID 94962702
5-(3-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 82221315
5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82201292
5-(3-chlorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carbaldehyde
CID 94962721
5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220764

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid (CID 82221255) is 5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid is Cc1nnc(-n2nnc(C(=O)O)c2-c2cccc(N)c2)s1.
What is the InChIKey of 5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid?
The InChIKey is QDKYCTQFNZLDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2S/c1-6-14-16-12(21-6)18-10(9(11(19)20)15-17-18)7-3-2-4-8(13)5-7/h2-5H,13H2,1H3,(H,19,20).
What are the key properties of 5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid?
5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid has a molecular weight of 302.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82221255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).