3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

C16H17ClN8O — CID 164690772

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)CCc2nc(Cl)n[nH]2)Cc2nnc(-c3ccccn3)n21
InChIInChI=1S/C16H17ClN8O/c1-10-8-24(14(26)6-5-12-19-16(17)23-20-12)9-13-21-22-15(25(10)13)11-4-2-3-7-18-11/h2-4,7,10H,5-6,8-9H2,1H3,(H,19,20,23)/t10-/m0/s1
InChIKeyUCGQUPSZARHGKI-JTQLQIEISA-N
MW372.82 g/mol
LogP1.65
Rot. Bonds4

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (PubChem CID 164690772) has the molecular formula C16H17ClN8O and a molecular weight of 372.82 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
PubChem CID164690772
Molecular FormulaC16H17ClN8O
Molecular Weight372.82 g/mol
Exact Mass372.12
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)CCc2nc(Cl)n[nH]2)Cc2nnc(-c3ccccn3)n21
InChIInChI=1S/C16H17ClN8O/c1-10-8-24(14(26)6-5-12-19-16(17)23-20-12)9-13-21-22-15(25(10)13)11-4-2-3-7-18-11/h2-4,7,10H,5-6,8-9H2,1H3,(H,19,20,23)/t10-/m0/s1
InChIKeyUCGQUPSZARHGKI-JTQLQIEISA-N
XLogP1.65
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one with MolForge

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Related Compounds

2-imidazol-1-yl-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 163309078
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 164694912
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 96573701
(2S)-2-amino-2-cyclohexyl-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 165424265
(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164693699
(2,3-dimethoxyphenyl)-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164698818
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]propan-1-one
CID 126435881
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one
CID 56883021
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 172655937
6-[[4-fluoro-3-(5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyldiazinan-3-one
CID 155295519
1-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridin-4-ylpropan-1-one
CID 164692866
3-[3-[(5S)-5-methyl-3-(2-phenylethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 164698532

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (CID 164690772) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is C[C@H]1CN(C(=O)CCc2nc(Cl)n[nH]2)Cc2nnc(-c3ccccn3)n21.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The InChIKey is UCGQUPSZARHGKI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClN8O/c1-10-8-24(14(26)6-5-12-19-16(17)23-20-12)9-13-21-22-15(25(10)13)11-4-2-3-7-18-11/h2-4,7,10H,5-6,8-9H2,1H3,(H,19,20,23)/t10-/m0/s1.
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one has a molecular weight of 372.82 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(5S)-5-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 164690772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).