4-ethyl-3-methylsulfonyl-1,2,4-triazole

C5H9N3O2S — CID 71306213

IUPAC4-ethyl-3-methylsulfonyl-1,2,4-triazole
SMILESCCn1cnnc1S(C)(=O)=O
InChIInChI=1S/C5H9N3O2S/c1-3-8-4-6-7-5(8)11(2,9)10/h4H,3H2,1-2H3
InChIKeyLNSFNNQSGVLRSO-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.30
Rot. Bonds2

About 4-ethyl-3-methylsulfonyl-1,2,4-triazole

4-ethyl-3-methylsulfonyl-1,2,4-triazole (PubChem CID 71306213) has the molecular formula C5H9N3O2S and a molecular weight of 175.21 g/mol. Its IUPAC name is 4-ethyl-3-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-methylsulfonyl-1,2,4-triazole
PubChem CID71306213
Molecular FormulaC5H9N3O2S
Molecular Weight175.21 g/mol
Exact Mass175.04
IUPAC Name4-ethyl-3-methylsulfonyl-1,2,4-triazole
SMILESCCn1cnnc1S(C)(=O)=O
InChIInChI=1S/C5H9N3O2S/c1-3-8-4-6-7-5(8)11(2,9)10/h4H,3H2,1-2H3
InChIKeyLNSFNNQSGVLRSO-UHFFFAOYSA-N
XLogP-0.30
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-methylsulfonyl-1,2,4-triazole (CID 71306213) is 4-ethyl-3-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-methylsulfonyl-1,2,4-triazole is CCn1cnnc1S(C)(=O)=O.
What is the InChIKey of 4-ethyl-3-methylsulfonyl-1,2,4-triazole?
The InChIKey is LNSFNNQSGVLRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2S/c1-3-8-4-6-7-5(8)11(2,9)10/h4H,3H2,1-2H3.
What are the key properties of 4-ethyl-3-methylsulfonyl-1,2,4-triazole?
4-ethyl-3-methylsulfonyl-1,2,4-triazole has a molecular weight of 175.21 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 71306213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).