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

C10H12N4O2S2 — CID 80731546

IUPAC4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CSc1nnc(N)n1C
InChIInChI=1S/C10H12N4O2S2/c1-5-6(3-7(18-5)8(15)16)4-17-10-13-12-9(11)14(10)2/h3H,4H2,1-2H3,(H2,11,12)(H,15,16)
InChIKeyWLVPTFQBRYLJEF-UHFFFAOYSA-N
MW284.37 g/mol
LogP1.76
Rot. Bonds4

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

4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80731546) has the molecular formula C10H12N4O2S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80731546
Molecular FormulaC10H12N4O2S2
Molecular Weight284.37 g/mol
Exact Mass284.04
IUPAC Name4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CSc1nnc(N)n1C
InChIInChI=1S/C10H12N4O2S2/c1-5-6(3-7(18-5)8(15)16)4-17-10-13-12-9(11)14(10)2/h3H,4H2,1-2H3,(H2,11,12)(H,15,16)
InChIKeyWLVPTFQBRYLJEF-UHFFFAOYSA-N
XLogP1.76
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-aminophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730790
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731342
2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345180
4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide
CID 102668272
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731457
5-[(4-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 113411921
4-[(2,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730073
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731350
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80729994
5-[(2,5-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65317727
4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730086
2-amino-3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 65442021

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid (CID 80731546) is 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CSc1nnc(N)n1C.
What is the InChIKey of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is WLVPTFQBRYLJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S2/c1-5-6(3-7(18-5)8(15)16)4-17-10-13-12-9(11)14(10)2/h3H,4H2,1-2H3,(H2,11,12)(H,15,16).
What are the key properties of 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 284.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80731546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).