1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C19H15ClN4O3 — CID 134790980

IUPAC1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCn2c(nnc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H15ClN4O3/c20-14-4-1-12(2-5-14)18-22-21-17-10-23(7-8-24(17)18)19(25)13-3-6-15-16(9-13)27-11-26-15/h1-6,9H,7-8,10-11H2
InChIKeyCIFIIABOIUEUHF-UHFFFAOYSA-N
MW382.81 g/mol
LogP2.98
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134790980) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134790980
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC Name1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCn2c(nnc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H15ClN4O3/c20-14-4-1-12(2-5-14)18-22-21-17-10-23(7-8-24(17)18)19(25)13-3-6-15-16(9-13)27-11-26-15/h1-6,9H,7-8,10-11H2
InChIKeyCIFIIABOIUEUHF-UHFFFAOYSA-N
XLogP2.98
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108536946
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90512916
1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 36886342
[3-amino-5-(4-chlorophenyl)pyrazol-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 175463773
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
(2-chloro-4-fluorophenyl)-[3-(3,4-difluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 66599470
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
N-(4-chlorophenyl)-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 134791783
N-[4-[7-(4-fluorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]phenyl]acetamide
CID 134803473

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134790980) is 1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCn2c(nnc2-c2ccc(Cl)cc2)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is CIFIIABOIUEUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3/c20-14-4-1-12(2-5-14)18-22-21-17-10-23(7-8-24(17)18)19(25)13-3-6-15-16(9-13)27-11-26-15/h1-6,9H,7-8,10-11H2.
What are the key properties of 1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 382.81 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134790980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).