4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole

C7H13N3O2S — CID 104523037

IUPAC4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole
SMILESCCn1cnnc1C(C)S(C)(=O)=O
InChIInChI=1S/C7H13N3O2S/c1-4-10-5-8-9-7(10)6(2)13(3,11)12/h5-6H,4H2,1-3H3
InChIKeyATYZNBFSBNVHJQ-UHFFFAOYSA-N
MW203.27 g/mol
LogP0.40
Rot. Bonds3

About 4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole

4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole (PubChem CID 104523037) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is 4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole
PubChem CID104523037
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Name4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole
SMILESCCn1cnnc1C(C)S(C)(=O)=O
InChIInChI=1S/C7H13N3O2S/c1-4-10-5-8-9-7(10)6(2)13(3,11)12/h5-6H,4H2,1-3H3
InChIKeyATYZNBFSBNVHJQ-UHFFFAOYSA-N
XLogP0.40
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-methylsulfonyl-1,2,4-triazole
CID 71306213
4-ethyl-3-pentan-2-yl-1,2,4-triazole
CID 115394788
4-ethyl-3-heptan-4-yl-1,2,4-triazole
CID 82995973
ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)propanoate
CID 79472412
2-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyethanamine
CID 106110826
(S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 94552562
N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 131899476
(1R)-1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine
CID 104910672
4-ethyl-3-methylsulfanyl-1,2,4-triazole
CID 39969095
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(methylamino)propane-2-sulfonamide
CID 106304410
1-(4-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 62692789
1-(4-propyl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride
CID 47000737

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole (CID 104523037) is 4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole is CCn1cnnc1C(C)S(C)(=O)=O.
What is the InChIKey of 4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole?
The InChIKey is ATYZNBFSBNVHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-4-10-5-8-9-7(10)6(2)13(3,11)12/h5-6H,4H2,1-3H3.
What are the key properties of 4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole?
4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole has a molecular weight of 203.27 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole is sourced from PubChem (CID 104523037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).