[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone

C14H18N4OS2 — CID 97445851

IUPAC[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone
SMILESCCSc1ccc(C(=O)N2Cc3nnc(C)n3[C@@H](C)C2)s1
InChIInChI=1S/C14H18N4OS2/c1-4-20-13-6-5-11(21-13)14(19)17-7-9(2)18-10(3)15-16-12(18)8-17/h5-6,9H,4,7-8H2,1-3H3/t9-/m0/s1
InChIKeyUDTKVTJDKGNRRO-VIFPVBQESA-N
MW322.46 g/mol
LogP2.98
Rot. Bonds3

About [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone

[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone (PubChem CID 97445851) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone
PubChem CID97445851
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone
SMILESCCSc1ccc(C(=O)N2Cc3nnc(C)n3[C@@H](C)C2)s1
InChIInChI=1S/C14H18N4OS2/c1-4-20-13-6-5-11(21-13)14(19)17-7-9(2)18-10(3)15-16-12(18)8-17/h5-6,9H,4,7-8H2,1-3H3/t9-/m0/s1
InChIKeyUDTKVTJDKGNRRO-VIFPVBQESA-N
XLogP2.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone with MolForge

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Related Compounds

(1R,5S)-3-(5-ethylsulfanylthiophene-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129092
2-(2,6-dimethylmorpholin-4-yl)-1-(5-ethylsulfanylthiophen-2-yl)ethanone
CID 82052467
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 97437450
(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-[(5R)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 97444504
1-(5-ethylsulfanylthiophen-2-yl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052453
2-cyclohexylsulfanyl-1-(5-ethylsulfanylthiophen-2-yl)ethanone
CID 82052474
(3-methyl-1,2-oxazol-5-yl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164688648
[(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
[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 164692366
5-(4-ethyl-3-methylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 63614567
[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 164690609
[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 164696986

Frequently Asked Questions

What is the IUPAC name of [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone?
The IUPAC name of [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone (CID 97445851) is [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone.
What is the SMILES notation for [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone?
The canonical SMILES for [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone is CCSc1ccc(C(=O)N2Cc3nnc(C)n3[C@@H](C)C2)s1.
What is the InChIKey of [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone?
The InChIKey is UDTKVTJDKGNRRO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-4-20-13-6-5-11(21-13)14(19)17-7-9(2)18-10(3)15-16-12(18)8-17/h5-6,9H,4,7-8H2,1-3H3/t9-/m0/s1.
What are the key properties of [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone?
[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone has a molecular weight of 322.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-ethylsulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 97445851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).