1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone

C18H18N6O — CID 167805277

IUPAC1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone
SMILESCc1cc(C)nc(-c2cn(CC(=O)N3Cc4ccccc4C3)nn2)n1
InChIInChI=1S/C18H18N6O/c1-12-7-13(2)20-18(19-12)16-10-24(22-21-16)11-17(25)23-8-14-5-3-4-6-15(14)9-23/h3-7,10H,8-9,11H2,1-2H3
InChIKeyDOOAABCJJCODRI-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.89
Rot. Bonds3

About 1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone

1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone (PubChem CID 167805277) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone
PubChem CID167805277
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone
SMILESCc1cc(C)nc(-c2cn(CC(=O)N3Cc4ccccc4C3)nn2)n1
InChIInChI=1S/C18H18N6O/c1-12-7-13(2)20-18(19-12)16-10-24(22-21-16)11-17(25)23-8-14-5-3-4-6-15(14)9-23/h3-7,10H,8-9,11H2,1-2H3
InChIKeyDOOAABCJJCODRI-UHFFFAOYSA-N
XLogP1.89
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone
CID 167985003
1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone
CID 167764861
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059098
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
1-(1,3-dihydroisoindol-2-yl)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7764901
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone
CID 171994804
2-[4-(4-hydroxyphenyl)triazol-1-yl]-1-phenylethanone
CID 175449434
2-[4-(aminomethyl)triazol-1-yl]-1-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-2-yl)ethanone
CID 166301958
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone
CID 59472771
2-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-1-yl]acetamide
CID 138056287
S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate
CID 166512227

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone (CID 167805277) is 1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone is Cc1cc(C)nc(-c2cn(CC(=O)N3Cc4ccccc4C3)nn2)n1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone?
The InChIKey is DOOAABCJJCODRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c1-12-7-13(2)20-18(19-12)16-10-24(22-21-16)11-17(25)23-8-14-5-3-4-6-15(14)9-23/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone?
1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone has a molecular weight of 334.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-2-[4-(4,6-dimethylpyrimidin-2-yl)triazol-1-yl]ethanone is sourced from PubChem (CID 167805277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).