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

C9H11N5O2S — CID 63302526

IUPAC2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nccc1Cn1cnnc1SCC(=O)O
InChIInChI=1S/C9H11N5O2S/c1-13-7(2-3-11-13)4-14-6-10-12-9(14)17-5-8(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyTVXHORGUKLQFBZ-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.24
Rot. Bonds5

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

2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63302526) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63302526
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1nccc1Cn1cnnc1SCC(=O)O
InChIInChI=1S/C9H11N5O2S/c1-13-7(2-3-11-13)4-14-6-10-12-9(14)17-5-8(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyTVXHORGUKLQFBZ-UHFFFAOYSA-N
XLogP0.24
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63302526) is 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1nccc1Cn1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is TVXHORGUKLQFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-13-7(2-3-11-13)4-14-6-10-12-9(14)17-5-8(15)16/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 253.29 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63302526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).