5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid

C9H9N3O2S2 — CID 28914831

IUPAC5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1nc(SCc2ccc(C(=O)O)s2)n[nH]1
InChIInChI=1S/C9H9N3O2S2/c1-5-10-9(12-11-5)15-4-6-2-3-7(16-6)8(13)14/h2-3H,4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyUHQJMQOJRUKFCW-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.17
Rot. Bonds4

About 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid

5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 28914831) has the molecular formula C9H9N3O2S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID28914831
Molecular FormulaC9H9N3O2S2
Molecular Weight255.32 g/mol
Exact Mass255.01
IUPAC Name5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1nc(SCc2ccc(C(=O)O)s2)n[nH]1
InChIInChI=1S/C9H9N3O2S2/c1-5-10-9(12-11-5)15-4-6-2-3-7(16-6)8(13)14/h2-3H,4H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyUHQJMQOJRUKFCW-UHFFFAOYSA-N
XLogP2.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903513
2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345175
5-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 28914759
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18708487
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 28915610
[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 54969387
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731342
5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63590097
[5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]hydrazine
CID 79765455
5-[(2-amino-4-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 55183806
ethyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxylate
CID 740366
5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63378291

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 28914831) is 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid is Cc1nc(SCc2ccc(C(=O)O)s2)n[nH]1.
What is the InChIKey of 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is UHQJMQOJRUKFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c1-5-10-9(12-11-5)15-4-6-2-3-7(16-6)8(13)14/h2-3H,4H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 28914831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).