2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C18H15N7O2 — CID 50980083

IUPAC2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1cnc2nc(-c3nc(C4CC4)nn3-c3ccc4c(c3)OCCO4)nn2c1
InChIInChI=1S/C18H15N7O2/c1-6-19-18-21-16(22-24(18)7-1)17-20-15(11-2-3-11)23-25(17)12-4-5-13-14(10-12)27-9-8-26-13/h1,4-7,10-11H,2-3,8-9H2
InChIKeyZRVQRQWTAQENLV-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.02
Rot. Bonds3

About 2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 50980083) has the molecular formula C18H15N7O2 and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID50980083
Molecular FormulaC18H15N7O2
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Name2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1cnc2nc(-c3nc(C4CC4)nn3-c3ccc4c(c3)OCCO4)nn2c1
InChIInChI=1S/C18H15N7O2/c1-6-19-18-21-16(22-24(18)7-1)17-20-15(11-2-3-11)23-25(17)12-4-5-13-14(10-12)27-9-8-26-13/h1,4-7,10-11H,2-3,8-9H2
InChIKeyZRVQRQWTAQENLV-UHFFFAOYSA-N
XLogP2.02
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 19583672
(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
CID 95137977
2-piperidin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 84671641
(1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155502651
6-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-one
CID 175857279
3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 72855139
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 30036762
2-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]pyrazolidin-3-yl]pyridine
CID 134127565
N-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 50969979
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 72904926
2-pyrimidin-5-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 155817864
1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole
CID 95137669

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 50980083) is 2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is c1cnc2nc(-c3nc(C4CC4)nn3-c3ccc4c(c3)OCCO4)nn2c1.
What is the InChIKey of 2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZRVQRQWTAQENLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2/c1-6-19-18-21-16(22-24(18)7-1)17-20-15(11-2-3-11)23-25(17)12-4-5-13-14(10-12)27-9-8-26-13/h1,4-7,10-11H,2-3,8-9H2.
What are the key properties of 2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 361.37 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 50980083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).