1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine

C16H20ClFN4O2S — CID 126769726

IUPAC1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine
SMILESCCS(=O)(=O)C1CCN(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)CC1
InChIInChI=1S/C16H20ClFN4O2S/c1-2-25(23,24)14-5-7-21(8-6-14)10-12-11-22(20-19-12)13-3-4-16(18)15(17)9-13/h3-4,9,11,14H,2,5-8,10H2,1H3
InChIKeyXPBMUJLSMPRYGW-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.46
Rot. Bonds5

About 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine

1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine (PubChem CID 126769726) has the molecular formula C16H20ClFN4O2S and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine.

Molecular Properties

Compound Name1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine
PubChem CID126769726
Molecular FormulaC16H20ClFN4O2S
Molecular Weight386.88 g/mol
Exact Mass386.10
IUPAC Name1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine
SMILESCCS(=O)(=O)C1CCN(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)CC1
InChIInChI=1S/C16H20ClFN4O2S/c1-2-25(23,24)14-5-7-21(8-6-14)10-12-11-22(20-19-12)13-3-4-16(18)15(17)9-13/h3-4,9,11,14H,2,5-8,10H2,1H3
InChIKeyXPBMUJLSMPRYGW-UHFFFAOYSA-N
XLogP2.46
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine?
The IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine (CID 126769726) is 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine.
What is the SMILES notation for 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine?
The canonical SMILES for 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine is CCS(=O)(=O)C1CCN(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)CC1.
What is the InChIKey of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine?
The InChIKey is XPBMUJLSMPRYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4O2S/c1-2-25(23,24)14-5-7-21(8-6-14)10-12-11-22(20-19-12)13-3-4-16(18)15(17)9-13/h3-4,9,11,14H,2,5-8,10H2,1H3.
What are the key properties of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine?
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine has a molecular weight of 386.88 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-4-ethylsulfonylpiperidine is sourced from PubChem (CID 126769726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).