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

C18H26FN5S — CID 645854

IUPACN-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
SMILESCCn1c(CNc2ccc(F)cc2)nnc1SCCN1CCCCC1
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
InChIKeyXVUFPWQPHVNMTC-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.63
Rot. Bonds8

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

N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline (PubChem CID 645854) has the molecular formula C18H26FN5S and a molecular weight of 363.51 g/mol. Its IUPAC name is N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
PubChem CID645854
Molecular FormulaC18H26FN5S
Molecular Weight363.51 g/mol
Exact Mass363.19
IUPAC NameN-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
SMILESCCn1c(CNc2ccc(F)cc2)nnc1SCCN1CCCCC1
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
InChIKeyXVUFPWQPHVNMTC-UHFFFAOYSA-N
XLogP3.63
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline (CID 645854) is N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline is CCn1c(CNc2ccc(F)cc2)nnc1SCCN1CCCCC1.
What is the InChIKey of N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
The InChIKey is XVUFPWQPHVNMTC-UHFFFAOYSA-N. 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.
What are the key properties of N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline?
N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline has a molecular weight of 363.51 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 645854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).