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

C13H24N4O2S2 — CID 50948725

IUPAC4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine
SMILESCCCS(=O)(=O)N1CCC(Cc2nnc(SC)n2C)CC1
InChIInChI=1S/C13H24N4O2S2/c1-4-9-21(18,19)17-7-5-11(6-8-17)10-12-14-15-13(20-3)16(12)2/h11H,4-10H2,1-3H3
InChIKeyWIQDVDBRAFLQRF-UHFFFAOYSA-N
MW332.50 g/mol
LogP1.53
Rot. Bonds6

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

4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine (PubChem CID 50948725) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine.

Molecular Properties

Compound Name4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine
PubChem CID50948725
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC Name4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine
SMILESCCCS(=O)(=O)N1CCC(Cc2nnc(SC)n2C)CC1
InChIInChI=1S/C13H24N4O2S2/c1-4-9-21(18,19)17-7-5-11(6-8-17)10-12-14-15-13(20-3)16(12)2/h11H,4-10H2,1-3H3
InChIKeyWIQDVDBRAFLQRF-UHFFFAOYSA-N
XLogP1.53
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-propylsulfonylpiperidine?
The IUPAC name of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine (CID 50948725) is 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine.
What is the SMILES notation for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine?
The canonical SMILES for 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine is CCCS(=O)(=O)N1CCC(Cc2nnc(SC)n2C)CC1.
What is the InChIKey of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine?
The InChIKey is WIQDVDBRAFLQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-4-9-21(18,19)17-7-5-11(6-8-17)10-12-14-15-13(20-3)16(12)2/h11H,4-10H2,1-3H3.
What are the key properties of 4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine?
4-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-1-propylsulfonylpiperidine has a molecular weight of 332.50 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-propylsulfonylpiperidine is sourced from PubChem (CID 50948725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).