4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine

C19H28N4S — CID 50972665

IUPAC4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine
SMILESCSc1nnc(CC2CCN(CC(C)c3ccccc3)CC2)n1C
InChIInChI=1S/C19H28N4S/c1-15(17-7-5-4-6-8-17)14-23-11-9-16(10-12-23)13-18-20-21-19(24-3)22(18)2/h4-8,15-16H,9-14H2,1-3H3
InChIKeyHBZCCYODCMONEK-UHFFFAOYSA-N
MW344.53 g/mol
LogP3.60
Rot. Bonds6

About 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine

4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine (PubChem CID 50972665) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine.

Molecular Properties

Compound Name4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine
PubChem CID50972665
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine
SMILESCSc1nnc(CC2CCN(CC(C)c3ccccc3)CC2)n1C
InChIInChI=1S/C19H28N4S/c1-15(17-7-5-4-6-8-17)14-23-11-9-16(10-12-23)13-18-20-21-19(24-3)22(18)2/h4-8,15-16H,9-14H2,1-3H3
InChIKeyHBZCCYODCMONEK-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine?
The IUPAC name of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine (CID 50972665) is 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine.
What is the SMILES notation for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine?
The canonical SMILES for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine is CSc1nnc(CC2CCN(CC(C)c3ccccc3)CC2)n1C.
What is the InChIKey of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine?
The InChIKey is HBZCCYODCMONEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S/c1-15(17-7-5-4-6-8-17)14-23-11-9-16(10-12-23)13-18-20-21-19(24-3)22(18)2/h4-8,15-16H,9-14H2,1-3H3.
What are the key properties of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine?
4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine has a molecular weight of 344.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenylpropyl)piperidine is sourced from PubChem (CID 50972665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).