1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine

C15H28N4O2S — CID 75443725

IUPAC1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
SMILESCC(C)CCS(=O)(=O)N1CCCC(c2nncn2C(C)C)C1
InChIInChI=1S/C15H28N4O2S/c1-12(2)7-9-22(20,21)18-8-5-6-14(10-18)15-17-16-11-19(15)13(3)4/h11-14H,5-10H2,1-4H3
InChIKeyVFXUGTOIKDIRLN-UHFFFAOYSA-N
MW328.48 g/mol
LogP2.41
Rot. Bonds6

About 1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine

1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine (PubChem CID 75443725) has the molecular formula C15H28N4O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
PubChem CID75443725
Molecular FormulaC15H28N4O2S
Molecular Weight328.48 g/mol
Exact Mass328.19
IUPAC Name1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
SMILESCC(C)CCS(=O)(=O)N1CCCC(c2nncn2C(C)C)C1
InChIInChI=1S/C15H28N4O2S/c1-12(2)7-9-22(20,21)18-8-5-6-14(10-18)15-17-16-11-19(15)13(3)4/h11-14H,5-10H2,1-4H3
InChIKeyVFXUGTOIKDIRLN-UHFFFAOYSA-N
XLogP2.41
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine (CID 75443725) is 1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine is CC(C)CCS(=O)(=O)N1CCCC(c2nncn2C(C)C)C1.
What is the InChIKey of 1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is VFXUGTOIKDIRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2S/c1-12(2)7-9-22(20,21)18-8-5-6-14(10-18)15-17-16-11-19(15)13(3)4/h11-14H,5-10H2,1-4H3.
What are the key properties of 1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine?
1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 328.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutylsulfonyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 75443725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).