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

C14H15ClN4O2 — CID 95111868

IUPAC(2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C14H15ClN4O2/c1-10(21-12-4-2-3-11(15)7-12)14(20)18-5-6-19-9-16-17-13(19)8-18/h2-4,7,9-10H,5-6,8H2,1H3/t10-/m0/s1
InChIKeyVJMIJNQFHVDRRE-JTQLQIEISA-N
MW306.75 g/mol
LogP1.74
Rot. Bonds3

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

(2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (PubChem CID 95111868) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
PubChem CID95111868
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name(2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCn2cnnc2C1
InChIInChI=1S/C14H15ClN4O2/c1-10(21-12-4-2-3-11(15)7-12)14(20)18-5-6-19-9-16-17-13(19)8-18/h2-4,7,9-10H,5-6,8H2,1H3/t10-/m0/s1
InChIKeyVJMIJNQFHVDRRE-JTQLQIEISA-N
XLogP1.74
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 53193575
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CID 898248
2-(3-chlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 112765505
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 7405258
2-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43391609
1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 2933143
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082
2-(3-chlorophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 43001973

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The IUPAC name of (2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (CID 95111868) is (2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The canonical SMILES for (2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCn2cnnc2C1.
What is the InChIKey of (2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The InChIKey is VJMIJNQFHVDRRE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-10(21-12-4-2-3-11(15)7-12)14(20)18-5-6-19-9-16-17-13(19)8-18/h2-4,7,9-10H,5-6,8H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
(2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one has a molecular weight of 306.75 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is sourced from PubChem (CID 95111868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).