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

C19H23FN6S — CID 70733446

IUPAC4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCn1c(CC2CCNCC2)nnc1SCc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C19H23FN6S/c1-25-18(10-14-6-8-21-9-7-14)23-24-19(25)27-13-15-11-22-26(12-15)17-5-3-2-4-16(17)20/h2-5,11-12,14,21H,6-10,13H2,1H3
InChIKeyZCXPCPUNQGAMER-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.97
Rot. Bonds6

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

4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 70733446) has the molecular formula C19H23FN6S and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID70733446
Molecular FormulaC19H23FN6S
Molecular Weight386.50 g/mol
Exact Mass386.17
IUPAC Name4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCn1c(CC2CCNCC2)nnc1SCc1cnn(-c2ccccc2F)c1
InChIInChI=1S/C19H23FN6S/c1-25-18(10-14-6-8-21-9-7-14)23-24-19(25)27-13-15-11-22-26(12-15)17-5-3-2-4-16(17)20/h2-5,11-12,14,21H,6-10,13H2,1H3
InChIKeyZCXPCPUNQGAMER-UHFFFAOYSA-N
XLogP2.97
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine (CID 70733446) is 4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine is Cn1c(CC2CCNCC2)nnc1SCc1cnn(-c2ccccc2F)c1.
What is the InChIKey of 4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is ZCXPCPUNQGAMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6S/c1-25-18(10-14-6-8-21-9-7-14)23-24-19(25)27-13-15-11-22-26(12-15)17-5-3-2-4-16(17)20/h2-5,11-12,14,21H,6-10,13H2,1H3.
What are the key properties of 4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine?
4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 386.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[1-(2-fluorophenyl)pyrazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 70733446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).