4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole

C8H15N3O2S — CID 50979783

IUPAC4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole
SMILESCC(C)CS(=O)(=O)CCn1cnnc1
InChIInChI=1S/C8H15N3O2S/c1-8(2)5-14(12,13)4-3-11-6-9-10-7-11/h6-8H,3-5H2,1-2H3
InChIKeyRLBCMPPOCUFJNF-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.35
Rot. Bonds5

About 4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole

4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole (PubChem CID 50979783) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole
PubChem CID50979783
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Name4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole
SMILESCC(C)CS(=O)(=O)CCn1cnnc1
InChIInChI=1S/C8H15N3O2S/c1-8(2)5-14(12,13)4-3-11-6-9-10-7-11/h6-8H,3-5H2,1-2H3
InChIKeyRLBCMPPOCUFJNF-UHFFFAOYSA-N
XLogP0.35
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole?
The IUPAC name of 4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole (CID 50979783) is 4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole?
The canonical SMILES for 4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole is CC(C)CS(=O)(=O)CCn1cnnc1.
What is the InChIKey of 4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole?
The InChIKey is RLBCMPPOCUFJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S/c1-8(2)5-14(12,13)4-3-11-6-9-10-7-11/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole?
4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole has a molecular weight of 217.29 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpropylsulfonyl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 50979783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).