2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C9H9N3O2S2 — CID 860468

IUPAC2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1-c1cccs1
InChIInChI=1S/C9H9N3O2S2/c1-12-8(6-3-2-4-15-6)10-11-9(12)16-5-7(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyPMGRDLPMNWUUHO-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.72
Rot. Bonds4

About 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 860468) has the molecular formula C9H9N3O2S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID860468
Molecular FormulaC9H9N3O2S2
Molecular Weight255.32 g/mol
Exact Mass255.01
IUPAC Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCn1c(SCC(=O)O)nnc1-c1cccs1
InChIInChI=1S/C9H9N3O2S2/c1-12-8(6-3-2-4-15-6)10-11-9(12)16-5-7(13)14/h2-4H,5H2,1H3,(H,13,14)
InChIKeyPMGRDLPMNWUUHO-UHFFFAOYSA-N
XLogP1.72
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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CID 2633806
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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 860468) is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is Cn1c(SCC(=O)O)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is PMGRDLPMNWUUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c1-12-8(6-3-2-4-15-6)10-11-9(12)16-5-7(13)14/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 255.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 860468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).