1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea

C12H22N6O3S — CID 51084115

IUPAC1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESCS(=O)(=O)N1CCC(NC(=O)NCCCn2cncn2)CC1
InChIInChI=1S/C12H22N6O3S/c1-22(20,21)18-7-3-11(4-8-18)16-12(19)14-5-2-6-17-10-13-9-15-17/h9-11H,2-8H2,1H3,(H2,14,16,19)
InChIKeyPYHNXYBWPNJWNS-UHFFFAOYSA-N
MW330.41 g/mol
LogP-0.61
Rot. Bonds6

About 1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea

1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea (PubChem CID 51084115) has the molecular formula C12H22N6O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea
PubChem CID51084115
Molecular FormulaC12H22N6O3S
Molecular Weight330.41 g/mol
Exact Mass330.15
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESCS(=O)(=O)N1CCC(NC(=O)NCCCn2cncn2)CC1
InChIInChI=1S/C12H22N6O3S/c1-22(20,21)18-7-3-11(4-8-18)16-12(19)14-5-2-6-17-10-13-9-15-17/h9-11H,2-8H2,1H3,(H2,14,16,19)
InChIKeyPYHNXYBWPNJWNS-UHFFFAOYSA-N
XLogP-0.61
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea (CID 51084115) is 1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea is CS(=O)(=O)N1CCC(NC(=O)NCCCn2cncn2)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The InChIKey is PYHNXYBWPNJWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O3S/c1-22(20,21)18-7-3-11(4-8-18)16-12(19)14-5-2-6-17-10-13-9-15-17/h9-11H,2-8H2,1H3,(H2,14,16,19).
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea has a molecular weight of 330.41 g/mol, XLogP of -0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-4-yl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 51084115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).