(5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C20H21FN4O2S — CID 164698443

IUPAC(5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1nnc2n1[C@H](Cc1ccccc1)CN(S(=O)(=O)Cc1ccccc1F)C2
InChIInChI=1S/C20H21FN4O2S/c1-15-22-23-20-13-24(28(26,27)14-17-9-5-6-10-19(17)21)12-18(25(15)20)11-16-7-3-2-4-8-16/h2-10,18H,11-14H2,1H3/t18-/m1/s1
InChIKeyOYPLMWXIGHVCBO-GOSISDBHSA-N
MW400.48 g/mol
LogP2.86
Rot. Bonds5

About (5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

(5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 164698443) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is (5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name(5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID164698443
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name(5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1nnc2n1[C@H](Cc1ccccc1)CN(S(=O)(=O)Cc1ccccc1F)C2
InChIInChI=1S/C20H21FN4O2S/c1-15-22-23-20-13-24(28(26,27)14-17-9-5-6-10-19(17)21)12-18(25(15)20)11-16-7-3-2-4-8-16/h2-10,18H,11-14H2,1H3/t18-/m1/s1
InChIKeyOYPLMWXIGHVCBO-GOSISDBHSA-N
XLogP2.86
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one
CID 164692015
1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid
CID 171316666
[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-cyclopropyl-1,2-oxazol-5-yl)methanone
CID 164688246
5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 164692268
1-[(2-fluorophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
CID 92802478
2-[(2-fluorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 86815171
(1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163336143
[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-methoxy-2-pyridinyl)methanone
CID 164698739
[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 164696498
(5R)-5-benzyl-3-[(2-fluorophenyl)methyl]-7-(2-methoxyethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164690476
(2R,6R)-4-[(2-fluorophenyl)methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565928
1-benzylsulfonyl-4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperazine
CID 126812465

Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of (5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 164698443) is (5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for (5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for (5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is Cc1nnc2n1[C@H](Cc1ccccc1)CN(S(=O)(=O)Cc1ccccc1F)C2.
What is the InChIKey of (5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is OYPLMWXIGHVCBO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-15-22-23-20-13-24(28(26,27)14-17-9-5-6-10-19(17)21)12-18(25(15)20)11-16-7-3-2-4-8-16/h2-10,18H,11-14H2,1H3/t18-/m1/s1.
What are the key properties of (5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
(5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 400.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-7-[(2-fluorophenyl)methylsulfonyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 164698443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).