1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine

C9H17N5O2S — CID 91832410

IUPAC1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
SMILESCS(=O)(=O)N1CCN(CCn2cncn2)CC1
InChIInChI=1S/C9H17N5O2S/c1-17(15,16)14-6-3-12(4-7-14)2-5-13-9-10-8-11-13/h8-9H,2-7H2,1H3
InChIKeyOTCWPJHKAFTOAT-UHFFFAOYSA-N
MW259.33 g/mol
LogP-1.14
Rot. Bonds4

About 1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine

1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine (PubChem CID 91832410) has the molecular formula C9H17N5O2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
PubChem CID91832410
Molecular FormulaC9H17N5O2S
Molecular Weight259.33 g/mol
Exact Mass259.11
IUPAC Name1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
SMILESCS(=O)(=O)N1CCN(CCn2cncn2)CC1
InChIInChI=1S/C9H17N5O2S/c1-17(15,16)14-6-3-12(4-7-14)2-5-13-9-10-8-11-13/h8-9H,2-7H2,1H3
InChIKeyOTCWPJHKAFTOAT-UHFFFAOYSA-N
XLogP-1.14
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine (CID 91832410) is 1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine is CS(=O)(=O)N1CCN(CCn2cncn2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The InChIKey is OTCWPJHKAFTOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2S/c1-17(15,16)14-6-3-12(4-7-14)2-5-13-9-10-8-11-13/h8-9H,2-7H2,1H3.
What are the key properties of 1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine has a molecular weight of 259.33 g/mol, XLogP of -1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 91832410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).