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

C10H17N3O4S2 — CID 64641502

IUPAC2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1C(C)CS(C)(=O)=O
InChIInChI=1S/C10H17N3O4S2/c1-4-8-11-12-10(18-5-9(14)15)13(8)7(2)6-19(3,16)17/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyJDZQZKIZIRWIPU-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.62
Rot. Bonds7

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

2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64641502) has the molecular formula C10H17N3O4S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64641502
Molecular FormulaC10H17N3O4S2
Molecular Weight307.40 g/mol
Exact Mass307.07
IUPAC Name2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1C(C)CS(C)(=O)=O
InChIInChI=1S/C10H17N3O4S2/c1-4-8-11-12-10(18-5-9(14)15)13(8)7(2)6-19(3,16)17/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyJDZQZKIZIRWIPU-UHFFFAOYSA-N
XLogP0.62
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64641502) is 2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1C(C)CS(C)(=O)=O.
What is the InChIKey of 2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JDZQZKIZIRWIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S2/c1-4-8-11-12-10(18-5-9(14)15)13(8)7(2)6-19(3,16)17/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 307.40 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-(1-methylsulfonylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64641502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).