N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline

C18H27FN5S+ — CID 6969870

IUPACN-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
SMILESCCn1c(CNc2ccc(F)cc2)nnc1SCC[NH+]1CCCCC1
InChIInChI=1S/C18H26FN5S/c1-2-24-17(14-20-16-8-6-15(19)7-9-16)21-22-18(24)25-13-12-23-10-4-3-5-11-23/h6-9,20H,2-5,10-14H2,1H3/p+1
InChIKeyXVUFPWQPHVNMTC-UHFFFAOYSA-O
MW364.51 g/mol
LogP2.21
Rot. Bonds8

About N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline

N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline (PubChem CID 6969870) has the molecular formula C18H27FN5S+ and a molecular weight of 364.51 g/mol. Its IUPAC name is N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
PubChem CID6969870
Molecular FormulaC18H27FN5S+
Molecular Weight364.51 g/mol
Exact Mass364.20
IUPAC NameN-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
SMILESCCn1c(CNc2ccc(F)cc2)nnc1SCC[NH+]1CCCCC1
InChIInChI=1S/C18H26FN5S/c1-2-24-17(14-20-16-8-6-15(19)7-9-16)21-22-18(24)25-13-12-23-10-4-3-5-11-23/h6-9,20H,2-5,10-14H2,1H3/p+1
InChIKeyXVUFPWQPHVNMTC-UHFFFAOYSA-O
XLogP2.21
TPSA47.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline (CID 6969870) is N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline is CCn1c(CNc2ccc(F)cc2)nnc1SCC[NH+]1CCCCC1.
What is the InChIKey of N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The InChIKey is XVUFPWQPHVNMTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26FN5S/c1-2-24-17(14-20-16-8-6-15(19)7-9-16)21-22-18(24)25-13-12-23-10-4-3-5-11-23/h6-9,20H,2-5,10-14H2,1H3/p+1.
What are the key properties of N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline has a molecular weight of 364.51 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 6969870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).