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

C9H10N4O2S2 — CID 80731342

IUPAC4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CSc1n[nH]c(N)n1
InChIInChI=1S/C9H10N4O2S2/c1-4-5(2-6(17-4)7(14)15)3-16-9-11-8(10)12-13-9/h2H,3H2,1H3,(H,14,15)(H3,10,11,12,13)
InChIKeyBQJOEUYNZWOFIH-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.75
Rot. Bonds4

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

4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80731342) has the molecular formula C9H10N4O2S2 and a molecular weight of 270.34 g/mol. Its IUPAC name is 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80731342
Molecular FormulaC9H10N4O2S2
Molecular Weight270.34 g/mol
Exact Mass270.02
IUPAC Name4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CSc1n[nH]c(N)n1
InChIInChI=1S/C9H10N4O2S2/c1-4-5(2-6(17-4)7(14)15)3-16-9-11-8(10)12-13-9/h2H,3H2,1H3,(H,14,15)(H3,10,11,12,13)
InChIKeyBQJOEUYNZWOFIH-UHFFFAOYSA-N
XLogP1.75
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid (CID 80731342) is 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CSc1n[nH]c(N)n1.
What is the InChIKey of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is BQJOEUYNZWOFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S2/c1-4-5(2-6(17-4)7(14)15)3-16-9-11-8(10)12-13-9/h2H,3H2,1H3,(H,14,15)(H3,10,11,12,13).
What are the key properties of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 270.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80731342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).