4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine

C19H28N4S — CID 155556665

IUPAC4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine
SMILESCn1c(SCCCN2CCC(C)(C)CC2)nnc1-c1ccccc1
InChIInChI=1S/C19H28N4S/c1-19(2)10-13-23(14-11-19)12-7-15-24-18-21-20-17(22(18)3)16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3
InChIKeyKNJYSVPTKHXEGZ-UHFFFAOYSA-N
MW344.53 g/mol
LogP4.09
Rot. Bonds6

About 4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine

4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine (PubChem CID 155556665) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is 4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine.

Molecular Properties

Compound Name4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine
PubChem CID155556665
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine
SMILESCn1c(SCCCN2CCC(C)(C)CC2)nnc1-c1ccccc1
InChIInChI=1S/C19H28N4S/c1-19(2)10-13-23(14-11-19)12-7-15-24-18-21-20-17(22(18)3)16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3
InChIKeyKNJYSVPTKHXEGZ-UHFFFAOYSA-N
XLogP4.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine?
The IUPAC name of 4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine (CID 155556665) is 4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine.
What is the SMILES notation for 4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine?
The canonical SMILES for 4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine is Cn1c(SCCCN2CCC(C)(C)CC2)nnc1-c1ccccc1.
What is the InChIKey of 4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine?
The InChIKey is KNJYSVPTKHXEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S/c1-19(2)10-13-23(14-11-19)12-7-15-24-18-21-20-17(22(18)3)16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine?
4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine has a molecular weight of 344.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperidine is sourced from PubChem (CID 155556665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).