3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C17H21F2N5O2S — CID 138001812

IUPAC3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=S(=O)(Cc1cccc(F)c1F)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C17H21F2N5O2S/c18-14-3-1-2-13(16(14)19)11-27(25,26)23-7-4-12(5-8-23)17-22-21-15-10-20-6-9-24(15)17/h1-3,12,20H,4-11H2
InChIKeyLDRCFFCZABVFEE-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.37
Rot. Bonds4

About 3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 138001812) has the molecular formula C17H21F2N5O2S and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID138001812
Molecular FormulaC17H21F2N5O2S
Molecular Weight397.45 g/mol
Exact Mass397.14
IUPAC Name3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=S(=O)(Cc1cccc(F)c1F)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C17H21F2N5O2S/c18-14-3-1-2-13(16(14)19)11-27(25,26)23-7-4-12(5-8-23)17-22-21-15-10-20-6-9-24(15)17/h1-3,12,20H,4-11H2
InChIKeyLDRCFFCZABVFEE-UHFFFAOYSA-N
XLogP1.37
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 138001812) is 3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is O=S(=O)(Cc1cccc(F)c1F)N1CCC(c2nnc3n2CCNC3)CC1.
What is the InChIKey of 3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is LDRCFFCZABVFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O2S/c18-14-3-1-2-13(16(14)19)11-27(25,26)23-7-4-12(5-8-23)17-22-21-15-10-20-6-9-24(15)17/h1-3,12,20H,4-11H2.
What are the key properties of 3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 397.45 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 138001812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).