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

C17H29N5O2S — CID 120825740

IUPAC3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=S(=O)(CC1CCCCC1)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C17H29N5O2S/c23-25(24,13-14-4-2-1-3-5-14)21-9-6-15(7-10-21)17-20-19-16-12-18-8-11-22(16)17/h14-15,18H,1-13H2
InChIKeyZMCYWFODBUUTDH-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.47
Rot. Bonds4

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

3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 120825740) has the molecular formula C17H29N5O2S and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID120825740
Molecular FormulaC17H29N5O2S
Molecular Weight367.52 g/mol
Exact Mass367.20
IUPAC Name3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=S(=O)(CC1CCCCC1)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C17H29N5O2S/c23-25(24,13-14-4-2-1-3-5-14)21-9-6-15(7-10-21)17-20-19-16-12-18-8-11-22(16)17/h14-15,18H,1-13H2
InChIKeyZMCYWFODBUUTDH-UHFFFAOYSA-N
XLogP1.47
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 120825740) is 3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is O=S(=O)(CC1CCCCC1)N1CCC(c2nnc3n2CCNC3)CC1.
What is the InChIKey of 3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is ZMCYWFODBUUTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2S/c23-25(24,13-14-4-2-1-3-5-14)21-9-6-15(7-10-21)17-20-19-16-12-18-8-11-22(16)17/h14-15,18H,1-13H2.
What are the key properties of 3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 367.52 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexylmethylsulfonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 120825740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).