1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C16H18N4O3 — CID 4085895

IUPAC1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCOc1cc(C2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O
InChIInChI=1S/C16H18N4O3/c1-4-23-13-7-11(5-6-12(13)22)15-14(10(3)21)9(2)19-16-17-8-18-20(15)16/h5-8,15,22H,4H2,1-3H3,(H,17,18,19)
InChIKeyZXXLRSQFNWNWLY-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.26
Rot. Bonds4

About 1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 4085895) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID4085895
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCCOc1cc(C2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O
InChIInChI=1S/C16H18N4O3/c1-4-23-13-7-11(5-6-12(13)22)15-14(10(3)21)9(2)19-16-17-8-18-20(15)16/h5-8,15,22H,4H2,1-3H3,(H,17,18,19)
InChIKeyZXXLRSQFNWNWLY-UHFFFAOYSA-N
XLogP2.26
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790886
Butyl 5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3240974
Butyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242331
Isopropyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792555
7-(3,4-Dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792766
6-Acetyl-5-methyl-7-[3-(phenylmethoxy)phenyl]-4,7,8-trihydro-1,2,4-triazolo[1, 5-a]pyrimidine
CID 2792916
1-{7-[3-Methoxy-4-(pentyloxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
CID 2792917
Ethyl 7-(1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942286
Ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2984741
Methyl 6-benzoyl-7-(4-hydroxy-3-methoxyphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-5-carboxylate
CID 3240244
Butyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242318
Methyl 7-(3-ethoxy-4-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3245277

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 4085895) is 1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCOc1cc(C2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O.
What is the InChIKey of 1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is ZXXLRSQFNWNWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-4-23-13-7-11(5-6-12(13)22)15-14(10(3)21)9(2)19-16-17-8-18-20(15)16/h5-8,15,22H,4H2,1-3H3,(H,17,18,19).
What are the key properties of 1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 314.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 4085895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).