2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C13H23N5O3S2 — CID 30589844

IUPAC2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCC(C)(C)c1nc(SCC(=O)N2CCN(S(C)(=O)=O)CC2)n[nH]1
InChIInChI=1S/C13H23N5O3S2/c1-13(2,3)11-14-12(16-15-11)22-9-10(19)17-5-7-18(8-6-17)23(4,20)21/h5-9H2,1-4H3,(H,14,15,16)
InChIKeyMDDAQFXFGSWJKG-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.30
Rot. Bonds4

About 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 30589844) has the molecular formula C13H23N5O3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID30589844
Molecular FormulaC13H23N5O3S2
Molecular Weight361.49 g/mol
Exact Mass361.12
IUPAC Name2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCC(C)(C)c1nc(SCC(=O)N2CCN(S(C)(=O)=O)CC2)n[nH]1
InChIInChI=1S/C13H23N5O3S2/c1-13(2,3)11-14-12(16-15-11)22-9-10(19)17-5-7-18(8-6-17)23(4,20)21/h5-9H2,1-4H3,(H,14,15,16)
InChIKeyMDDAQFXFGSWJKG-UHFFFAOYSA-N
XLogP0.30
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 30589844) is 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CC(C)(C)c1nc(SCC(=O)N2CCN(S(C)(=O)=O)CC2)n[nH]1.
What is the InChIKey of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is MDDAQFXFGSWJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3S2/c1-13(2,3)11-14-12(16-15-11)22-9-10(19)17-5-7-18(8-6-17)23(4,20)21/h5-9H2,1-4H3,(H,14,15,16).
What are the key properties of 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 361.49 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 30589844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).