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

C8H13N3O4S2 — CID 64641691

IUPAC2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(CS(C)(=O)=O)n1cnnc1SCC(=O)O
InChIInChI=1S/C8H13N3O4S2/c1-6(4-17(2,14)15)11-5-9-10-8(11)16-3-7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyQNONNBFEXRGQMV-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.06
Rot. Bonds6

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

2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64641691) has the molecular formula C8H13N3O4S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64641691
Molecular FormulaC8H13N3O4S2
Molecular Weight279.34 g/mol
Exact Mass279.03
IUPAC Name2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(CS(C)(=O)=O)n1cnnc1SCC(=O)O
InChIInChI=1S/C8H13N3O4S2/c1-6(4-17(2,14)15)11-5-9-10-8(11)16-3-7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyQNONNBFEXRGQMV-UHFFFAOYSA-N
XLogP0.06
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148552
2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54958823
2-[[4-[5-(diethylamino)pentan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43148549
2-[[4-[1-(4-fluorophenyl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62991227
2-[5-tert-butyl-1-(1-methylsulfonylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81345244
3-[propan-2-yl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 60830906
2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62986994
2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83143330
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
N'-acetyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7675458
4-[methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 43172446
2-[[4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065120

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64641691) is 2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(CS(C)(=O)=O)n1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QNONNBFEXRGQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S2/c1-6(4-17(2,14)15)11-5-9-10-8(11)16-3-7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64641691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).