2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid

C10H15N3O2S — CID 115044352

IUPAC2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCC1(c2n[nH]c(CC(=O)O)n2)CCCSC1
InChIInChI=1S/C10H15N3O2S/c1-10(3-2-4-16-6-10)9-11-7(12-13-9)5-8(14)15/h2-6H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyRISUUBLMPJREJH-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.22
Rot. Bonds3

About 2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid

2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid (PubChem CID 115044352) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid
PubChem CID115044352
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCC1(c2n[nH]c(CC(=O)O)n2)CCCSC1
InChIInChI=1S/C10H15N3O2S/c1-10(3-2-4-16-6-10)9-11-7(12-13-9)5-8(14)15/h2-6H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyRISUUBLMPJREJH-UHFFFAOYSA-N
XLogP1.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid (CID 115044352) is 2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid is CC1(c2n[nH]c(CC(=O)O)n2)CCCSC1.
What is the InChIKey of 2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The InChIKey is RISUUBLMPJREJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-10(3-2-4-16-6-10)9-11-7(12-13-9)5-8(14)15/h2-6H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid has a molecular weight of 241.32 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylthian-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid is sourced from PubChem (CID 115044352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).