2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one

C10H17N5O3S — CID 64575802

IUPAC2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C10H17N5O3S/c1-19(17,18)5-2-8(11)10(16)14-3-4-15-7-12-13-9(15)6-14/h7-8H,2-6,11H2,1H3
InChIKeyAZDICYSYHAETIW-UHFFFAOYSA-N
MW287.35 g/mol
LogP-1.62
Rot. Bonds4

About 2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one

2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one (PubChem CID 64575802) has the molecular formula C10H17N5O3S and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one
PubChem CID64575802
Molecular FormulaC10H17N5O3S
Molecular Weight287.35 g/mol
Exact Mass287.11
IUPAC Name2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C10H17N5O3S/c1-19(17,18)5-2-8(11)10(16)14-3-4-15-7-12-13-9(15)6-14/h7-8H,2-6,11H2,1H3
InChIKeyAZDICYSYHAETIW-UHFFFAOYSA-N
XLogP-1.62
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N~2~-(methylsulfonyl)-N~1~-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)alaninamide
CID 47404536
(2S)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 64574829
(2R)-2-amino-4-methylsulfanyl-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 104908575
2-amino-4-methylsulfonyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 43706329
2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 54885271
2-amino-4-methylsulfonyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 54896144
2-amino-4-methylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 55202870
2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 60981970
(2S)-2-amino-4-methylsulfanyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 61164029
(2S)-2-amino-4-methylsulfanyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 61178565
(2S)-2-amino-4-methylsulfanyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 63330509
2-(ethylsulfonylamino)-N-methyl-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64509925

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one (CID 64575802) is 2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)N1CCn2cnnc2C1.
What is the InChIKey of 2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is AZDICYSYHAETIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3S/c1-19(17,18)5-2-8(11)10(16)14-3-4-15-7-12-13-9(15)6-14/h7-8H,2-6,11H2,1H3.
What are the key properties of 2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one?
2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 287.35 g/mol, XLogP of -1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 64575802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).