3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C17H23N5O2S — CID 167861016

IUPAC3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=S(=O)(CC1CCNCC1)N1CCn2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C17H23N5O2S/c23-25(24,13-14-6-8-18-9-7-14)21-10-11-22-16(12-21)19-20-17(22)15-4-2-1-3-5-15/h1-5,14,18H,6-13H2
InChIKeyVJWRWGYKFSTJFZ-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.09
Rot. Bonds4

About 3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 167861016) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID167861016
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=S(=O)(CC1CCNCC1)N1CCn2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C17H23N5O2S/c23-25(24,13-14-6-8-18-9-7-14)21-10-11-22-16(12-21)19-20-17(22)15-4-2-1-3-5-15/h1-5,14,18H,6-13H2
InChIKeyVJWRWGYKFSTJFZ-UHFFFAOYSA-N
XLogP1.09
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-fluorophenyl)methyl]-3-piperidin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 134789914
1-[[3-Methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]methyl]-4-methylsulfonylpiperazine
CID 53549998
N-[[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]methanesulfonamide
CID 97381573
3-piperidin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 134789234
CID 134793141
CID 134793141
Sdccgsbi-0662969.P001
CID 134788603
4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,6,7,8,9,10-hexahydro-3H-[1,2,4,6]thiatriazino[4,3-a]azepine 2,2-dioxide
CID 16264493
CID 134787656
CID 134787656
7-(cyclohexylmethyl)-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 134788201
CID 134792017
CID 134792017
7-benzyl-3-piperidin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 134792874
CID 134793690
CID 134793690

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 167861016) is 3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is O=S(=O)(CC1CCNCC1)N1CCn2c(nnc2-c2ccccc2)C1.
What is the InChIKey of 3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is VJWRWGYKFSTJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c23-25(24,13-14-6-8-18-9-7-14)21-10-11-22-16(12-21)19-20-17(22)15-4-2-1-3-5-15/h1-5,14,18H,6-13H2.
What are the key properties of 3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 361.47 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-(piperidin-4-ylmethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 167861016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).