4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine

C17H21ClN4O2S — CID 70744570

IUPAC4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCn1c(CC2CCNCC2)nnc1SCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H21ClN4O2S/c1-22-16(6-11-2-4-19-5-3-11)20-21-17(22)25-9-12-7-14-15(8-13(12)18)24-10-23-14/h7-8,11,19H,2-6,9-10H2,1H3
InChIKeyQROPAZNTXFEKMB-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.03
Rot. Bonds5

About 4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine

4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 70744570) has the molecular formula C17H21ClN4O2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID70744570
Molecular FormulaC17H21ClN4O2S
Molecular Weight380.90 g/mol
Exact Mass380.11
IUPAC Name4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCn1c(CC2CCNCC2)nnc1SCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H21ClN4O2S/c1-22-16(6-11-2-4-19-5-3-11)20-21-17(22)25-9-12-7-14-15(8-13(12)18)24-10-23-14/h7-8,11,19H,2-6,9-10H2,1H3
InChIKeyQROPAZNTXFEKMB-UHFFFAOYSA-N
XLogP3.03
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine (CID 70744570) is 4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine is Cn1c(CC2CCNCC2)nnc1SCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is QROPAZNTXFEKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2S/c1-22-16(6-11-2-4-19-5-3-11)20-21-17(22)25-9-12-7-14-15(8-13(12)18)24-10-23-14/h7-8,11,19H,2-6,9-10H2,1H3.
What are the key properties of 4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine?
4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 380.90 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 70744570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).