7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

C12H15F3N6O4S — CID 155832590

IUPAC7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCn2cc(Cn3cncn3)nc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N6O2S.C2HF3O2/c1-19(17,18)16-3-2-14-4-9(13-10(14)6-16)5-15-8-11-7-12-15;3-2(4,5)1(6)7/h4,7-8H,2-3,5-6H2,1H3;(H,6,7)
InChIKeyCLTQPOBRVVIHSU-UHFFFAOYSA-N
MW396.35 g/mol
LogP-0.07
Rot. Bonds3

About 7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155832590) has the molecular formula C12H15F3N6O4S and a molecular weight of 396.35 g/mol. Its IUPAC name is 7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155832590
Molecular FormulaC12H15F3N6O4S
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Name7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCn2cc(Cn3cncn3)nc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H14N6O2S.C2HF3O2/c1-19(17,18)16-3-2-14-4-9(13-10(14)6-16)5-15-8-11-7-12-15;3-2(4,5)1(6)7/h4,7-8H,2-3,5-6H2,1H3;(H,6,7)
InChIKeyCLTQPOBRVVIHSU-UHFFFAOYSA-N
XLogP-0.07
TPSA123.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-methyl-7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118744606
N-[(7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155823603
5-[(dimethylamino)methyl]-N,N-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-sulfonamide;2,2,2-trifluoroacetic acid
CID 155824863
1-(7-butylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155825250
N,N-dimethyl-1-(7-propylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)methanamine;2,2,2-trifluoroacetic acid
CID 155827615
N-ethyl-N-[(7-methylsulfonyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 155831126
5-(diethylaminomethyl)-N,N-dimethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-sulfonamide;2,2,2-trifluoroacetic acid
CID 155833574
7-methylsulfonyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155839174
N-[[7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155839774
1-(7-cyclopropylsulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl)-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155839945
7-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155841737
7-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155846890

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 155832590) is 7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCn2cc(Cn3cncn3)nc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is CLTQPOBRVVIHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2S.C2HF3O2/c1-19(17,18)16-3-2-14-4-9(13-10(14)6-16)5-15-8-11-7-12-15;3-2(4,5)1(6)7/h4,7-8H,2-3,5-6H2,1H3;(H,6,7).
What are the key properties of 7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 396.35 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).