5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine

C16H16N6O3 — CID 135819639

IUPAC5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCOc1cc(-c2nc3c4[nH]cnc4nc(C)n3n2)cc(OC)c1OC
InChIInChI=1S/C16H16N6O3/c1-8-19-15-12(17-7-18-15)16-20-14(21-22(8)16)9-5-10(23-2)13(25-4)11(6-9)24-3/h5-7H,1-4H3,(H,17,18)
InChIKeyZXUPNUATBVHUKE-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.00
Rot. Bonds4

About 5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine

5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135819639) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135819639
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCOc1cc(-c2nc3c4[nH]cnc4nc(C)n3n2)cc(OC)c1OC
InChIInChI=1S/C16H16N6O3/c1-8-19-15-12(17-7-18-15)16-20-14(21-22(8)16)9-5-10(23-2)13(25-4)11(6-9)24-3/h5-7H,1-4H3,(H,17,18)
InChIKeyZXUPNUATBVHUKE-UHFFFAOYSA-N
XLogP2.00
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 135597547
2-(6-methoxy-3-pyridinyl)-5,7-dimethyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 58677715
2-N-methyl-2-N-(3,4,5-trimethoxyphenyl)-7H-purine-2,6-diamine
CID 174749279
2-(1H-indol-5-yl)-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 156775622
5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine
CID 135443744
6-N-[(3,4,5-trimethoxyphenyl)methyl]-7H-purine-2,6-diamine
CID 86271803
2-(6-morpholin-4-yl-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-7H-purin-6-amine
CID 117091578
5-methyl-2-(4-methylphenyl)-N-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 22575555
2-N-pyridin-3-yl-6-N-(3,4,5-trimethoxyphenyl)-7H-purine-2,6-diamine
CID 117087762
N-[4-[5,7-dimethyl-4-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-2-yl]phenyl]propanamide
CID 10344915
3-methoxy-4-(9H-[1,2,4]triazolo[3,4-f]purin-3-yl)aniline
CID 136829864
2-thiophen-2-yl-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 71708725

Frequently Asked Questions

What is the IUPAC name of 5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (CID 135819639) is 5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is COc1cc(-c2nc3c4[nH]cnc4nc(C)n3n2)cc(OC)c1OC.
What is the InChIKey of 5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is ZXUPNUATBVHUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-8-19-15-12(17-7-18-15)16-20-14(21-22(8)16)9-5-10(23-2)13(25-4)11(6-9)24-3/h5-7H,1-4H3,(H,17,18).
What are the key properties of 5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 340.34 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135819639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).