1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C13H16N6O — CID 136801834

IUPAC1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCn1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)cn1
InChIInChI=1S/C13H16N6O/c1-4-18-6-10(5-15-18)12-11(9(3)20)8(2)17-13-14-7-16-19(12)13/h5-7,12H,4H2,1-3H3,(H,14,16,17)/t12-/m0/s1
InChIKeyHVARPEDKDVHUNR-LBPRGKRZSA-N
MW272.31 g/mol
LogP1.37
Rot. Bonds3

About 1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 136801834) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID136801834
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCn1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)cn1
InChIInChI=1S/C13H16N6O/c1-4-18-6-10(5-15-18)12-11(9(3)20)8(2)17-13-14-7-16-19(12)13/h5-7,12H,4H2,1-3H3,(H,14,16,17)/t12-/m0/s1
InChIKeyHVARPEDKDVHUNR-LBPRGKRZSA-N
XLogP1.37
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732967
1-[(7R)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732994
(9R)-9-(1-ethylpyrazol-4-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136801407
2-[4-(6-acetyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N,N-diethylacetamide
CID 4914836
1-[(7R)-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 733000
1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 733004
1-[7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 5015945
1-[7-(3-bromo-5-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135825230
1-[5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135825785
5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135646452
1-[(7R)-7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135912835
1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135573972

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 136801834) is 1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCn1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)cn1.
What is the InChIKey of 1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is HVARPEDKDVHUNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N6O/c1-4-18-6-10(5-15-18)12-11(9(3)20)8(2)17-13-14-7-16-19(12)13/h5-7,12H,4H2,1-3H3,(H,14,16,17)/t12-/m0/s1.
What are the key properties of 1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 272.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-(1-ethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 136801834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).