1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid

C8H10N6O2S — CID 61318735

IUPAC1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
SMILESCc1nc(SCCn2cc(C(=O)O)nn2)n[nH]1
InChIInChI=1S/C8H10N6O2S/c1-5-9-8(12-10-5)17-3-2-14-4-6(7(15)16)11-13-14/h4H,2-3H2,1H3,(H,15,16)(H,9,10,12)
InChIKeyZLTIGBBJLBGYSE-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.20
Rot. Bonds5

About 1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid

1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid (PubChem CID 61318735) has the molecular formula C8H10N6O2S and a molecular weight of 254.27 g/mol. Its IUPAC name is 1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
PubChem CID61318735
Molecular FormulaC8H10N6O2S
Molecular Weight254.27 g/mol
Exact Mass254.06
IUPAC Name1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
SMILESCc1nc(SCCn2cc(C(=O)O)nn2)n[nH]1
InChIInChI=1S/C8H10N6O2S/c1-5-9-8(12-10-5)17-3-2-14-4-6(7(15)16)11-13-14/h4H,2-3H2,1H3,(H,15,16)(H,9,10,12)
InChIKeyZLTIGBBJLBGYSE-UHFFFAOYSA-N
XLogP0.20
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 61318569
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 60877306
1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43330707
1-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 62883351
1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 62027062
1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid
CID 43516936
1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317824
1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317412
1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 106920719
1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 63238073
6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903513
1-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]triazol-4-yl]ethanone
CID 130604279

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid (CID 61318735) is 1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid is Cc1nc(SCCn2cc(C(=O)O)nn2)n[nH]1.
What is the InChIKey of 1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
The InChIKey is ZLTIGBBJLBGYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2S/c1-5-9-8(12-10-5)17-3-2-14-4-6(7(15)16)11-13-14/h4H,2-3H2,1H3,(H,15,16)(H,9,10,12).
What are the key properties of 1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid has a molecular weight of 254.27 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61318735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).