benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane

C33H44N6O3 — CID 142375276

IUPACbenzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane
SMILESCCC.CCC(C)C(=O)c1nc2n(n1)C(c1ccccc1)CC2.CCOC(=O)c1nc2n(n1)CCC2.c1ccccc1
InChIInChI=1S/C16H19N3O.C8H11N3O2.C6H6.C3H8/c1-3-11(2)15(20)16-17-14-10-9-13(19(14)18-16)12-7-5-4-6-8-12;1-2-13-8(12)7-9-6-4-3-5-11(6)10-7;1-2-4-6-5-3-1;1-3-2/h4-8,11,13H,3,9-10H2,1-2H3;2-5H2,1H3;1-6H;3H2,1-2H3
InChIKeyHDLYSVOALCYBOI-UHFFFAOYSA-N
MW572.75 g/mol
LogP6.55
Rot. Bonds6

About benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane

benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane (PubChem CID 142375276) has the molecular formula C33H44N6O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane.

Molecular Properties

Compound Namebenzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane
PubChem CID142375276
Molecular FormulaC33H44N6O3
Molecular Weight572.75 g/mol
Exact Mass572.35
IUPAC Namebenzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane
SMILESCCC.CCC(C)C(=O)c1nc2n(n1)C(c1ccccc1)CC2.CCOC(=O)c1nc2n(n1)CCC2.c1ccccc1
InChIInChI=1S/C16H19N3O.C8H11N3O2.C6H6.C3H8/c1-3-11(2)15(20)16-17-14-10-9-13(19(14)18-16)12-7-5-4-6-8-12;1-2-13-8(12)7-9-6-4-3-5-11(6)10-7;1-2-4-6-5-3-1;1-3-2/h4-8,11,13H,3,9-10H2,1-2H3;2-5H2,1H3;1-6H;3H2,1-2H3
InChIKeyHDLYSVOALCYBOI-UHFFFAOYSA-N
XLogP6.55
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane?
The IUPAC name of benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane (CID 142375276) is benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane.
What is the SMILES notation for benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane?
The canonical SMILES for benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane is CCC.CCC(C)C(=O)c1nc2n(n1)C(c1ccccc1)CC2.CCOC(=O)c1nc2n(n1)CCC2.c1ccccc1.
What is the InChIKey of benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane?
The InChIKey is HDLYSVOALCYBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.C8H11N3O2.C6H6.C3H8/c1-3-11(2)15(20)16-17-14-10-9-13(19(14)18-16)12-7-5-4-6-8-12;1-2-13-8(12)7-9-6-4-3-5-11(6)10-7;1-2-4-6-5-3-1;1-3-2/h4-8,11,13H,3,9-10H2,1-2H3;2-5H2,1H3;1-6H;3H2,1-2H3.
What are the key properties of benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane?
benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane has a molecular weight of 572.75 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethyl 6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate;2-methyl-1-(5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one;propane is sourced from PubChem (CID 142375276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).