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

C6H5N5O2S — CID 131123688

IUPAC1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cnsn2)nn1
InChIInChI=1S/C6H5N5O2S/c12-6(13)5-3-11(10-8-5)2-4-1-7-14-9-4/h1,3H,2H2,(H,12,13)
InChIKeySBUQVLNPKDLXCN-UHFFFAOYSA-N
MW211.21 g/mol
LogP-0.12
Rot. Bonds3

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

1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid (PubChem CID 131123688) has the molecular formula C6H5N5O2S and a molecular weight of 211.21 g/mol. Its IUPAC name is 1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid
PubChem CID131123688
Molecular FormulaC6H5N5O2S
Molecular Weight211.21 g/mol
Exact Mass211.02
IUPAC Name1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cnsn2)nn1
InChIInChI=1S/C6H5N5O2S/c12-6(13)5-3-11(10-8-5)2-4-1-7-14-9-4/h1,3H,2H2,(H,12,13)
InChIKeySBUQVLNPKDLXCN-UHFFFAOYSA-N
XLogP-0.12
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 62060397
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[(3-bromothiophen-2-yl)methyl]triazole-4-carboxylic acid
CID 62059443
1-[(2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 62059606
1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylic acid
CID 66155319
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62061064
1-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid
CID 62059594
1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
CID 62059937
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62060740

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid (CID 131123688) is 1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1cn(Cc2cnsn2)nn1.
What is the InChIKey of 1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is SBUQVLNPKDLXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O2S/c12-6(13)5-3-11(10-8-5)2-4-1-7-14-9-4/h1,3H,2H2,(H,12,13).
What are the key properties of 1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid?
1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 211.21 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 131123688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).