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

C18H16N4O — CID 733004

IUPAC1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc2ccccc12
InChIInChI=1S/C18H16N4O/c1-11-16(12(2)23)17(22-18(21-11)19-10-20-22)15-9-5-7-13-6-3-4-8-14(13)15/h3-10,17H,1-2H3,(H,19,20,21)/t17-/m0/s1
InChIKeyHQDWQKPIZZYCII-KRWDZBQOSA-N
MW304.35 g/mol
LogP3.31
Rot. Bonds2

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

1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 733004) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID733004
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc2ccccc12
InChIInChI=1S/C18H16N4O/c1-11-16(12(2)23)17(22-18(21-11)19-10-20-22)15-9-5-7-13-6-3-4-8-14(13)15/h3-10,17H,1-2H3,(H,19,20,21)/t17-/m0/s1
InChIKeyHQDWQKPIZZYCII-KRWDZBQOSA-N
XLogP3.31
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3580682
[(7R)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 136699873
1-[(7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732987
1-[5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2792920
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-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135573972
5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656891
1-[(7S)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732992
1-[5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135825785
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
1-[(7S)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 732967
(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744338

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 733004) is 1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc2ccccc12.
What is the InChIKey of 1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is HQDWQKPIZZYCII-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16N4O/c1-11-16(12(2)23)17(22-18(21-11)19-10-20-22)15-9-5-7-13-6-3-4-8-14(13)15/h3-10,17H,1-2H3,(H,19,20,21)/t17-/m0/s1.
What are the key properties of 1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 304.35 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-5-methyl-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 733004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).