5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H16N4O2 — CID 3239082

IUPAC5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2C=C(c3ccc4c(c3)OCO4)Nc3ncnn32)cc1
InChIInChI=1S/C19H16N4O2/c1-12-2-4-13(5-3-12)16-9-15(22-19-20-10-21-23(16)19)14-6-7-17-18(8-14)25-11-24-17/h2-10,16H,11H2,1H3,(H,20,21,22)
InChIKeySPEMZWAGAJZQEX-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.37
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3239082) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3239082
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2C=C(c3ccc4c(c3)OCO4)Nc3ncnn32)cc1
InChIInChI=1S/C19H16N4O2/c1-12-2-4-13(5-3-12)16-9-15(22-19-20-10-21-23(16)19)14-6-7-17-18(8-14)25-11-24-17/h2-10,16H,11H2,1H3,(H,20,21,22)
InChIKeySPEMZWAGAJZQEX-UHFFFAOYSA-N
XLogP3.37
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-Benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-amine
CID 585536
7-(4-Methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662095
7-(4-Ethoxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662176
7-(4-Methoxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2999581
5-(4-Methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3538133
1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazole
CID 650409
7-(3,4,5-Trimethoxyphenyl)-5,6,7,12-tetrahydrobenz
CID 3236198
5-Phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4119443
(2-methoxy-5-{[4-methoxy-3-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl)methyl}phenyl) sulfamate
CID 11540334
Ethyl 7-(1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942286
7-(2,3-Dimethoxyphenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3241196
5-[5-(3,4-Dimethoxyphenyl)(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)]-1,2,3-trimethoxybenzene
CID 3756154

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3239082) is 5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(C2C=C(c3ccc4c(c3)OCO4)Nc3ncnn32)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SPEMZWAGAJZQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-12-2-4-13(5-3-12)16-9-15(22-19-20-10-21-23(16)19)14-6-7-17-18(8-14)25-11-24-17/h2-10,16H,11H2,1H3,(H,20,21,22).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 332.36 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3239082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).