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

C11H9N5O2S2 — CID 94962700

IUPAC1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESCc1nnc(-n2nnc(C(=O)O)c2Cc2cccs2)s1
InChIInChI=1S/C11H9N5O2S2/c1-6-12-14-11(20-6)16-8(5-7-3-2-4-19-7)9(10(17)18)13-15-16/h2-4H,5H2,1H3,(H,17,18)
InChIKeyXWGMPKBMDIIDMD-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.78
Rot. Bonds4

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

1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 94962700) has the molecular formula C11H9N5O2S2 and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID94962700
Molecular FormulaC11H9N5O2S2
Molecular Weight307.36 g/mol
Exact Mass307.02
IUPAC Name1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESCc1nnc(-n2nnc(C(=O)O)c2Cc2cccs2)s1
InChIInChI=1S/C11H9N5O2S2/c1-6-12-14-11(20-6)16-8(5-7-3-2-4-19-7)9(10(17)18)13-15-16/h2-4H,5H2,1H3,(H,17,18)
InChIKeyXWGMPKBMDIIDMD-UHFFFAOYSA-N
XLogP1.78
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-ethylphenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 94940478
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 94962702
5-(furan-2-yl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221240
5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid
CID 63775016
5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221255
4-methyl-2-(thiophen-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 62502517
5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 94962616
5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220753
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
1-(3-methylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 50945152
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-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (CID 94962700) is 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is Cc1nnc(-n2nnc(C(=O)O)c2Cc2cccs2)s1.
What is the InChIKey of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is XWGMPKBMDIIDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2S2/c1-6-12-14-11(20-6)16-8(5-7-3-2-4-19-7)9(10(17)18)13-15-16/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 307.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94962700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).