1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine

C19H24N6O2 — CID 75453963

IUPAC1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1cccc(N2CCN(Cc3nnc(C4CC4)n3C3CC3)CC2)c1
InChIInChI=1S/C19H24N6O2/c26-25(27)17-3-1-2-16(12-17)23-10-8-22(9-11-23)13-18-20-21-19(14-4-5-14)24(18)15-6-7-15/h1-3,12,14-15H,4-11,13H2
InChIKeyIRRVKOODMUJYEF-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.72
Rot. Bonds6

About 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine

1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine (PubChem CID 75453963) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine
PubChem CID75453963
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1cccc(N2CCN(Cc3nnc(C4CC4)n3C3CC3)CC2)c1
InChIInChI=1S/C19H24N6O2/c26-25(27)17-3-1-2-16(12-17)23-10-8-22(9-11-23)13-18-20-21-19(14-4-5-14)24(18)15-6-7-15/h1-3,12,14-15H,4-11,13H2
InChIKeyIRRVKOODMUJYEF-UHFFFAOYSA-N
XLogP2.72
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine?
The IUPAC name of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine (CID 75453963) is 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine?
The canonical SMILES for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine is O=[N+]([O-])c1cccc(N2CCN(Cc3nnc(C4CC4)n3C3CC3)CC2)c1.
What is the InChIKey of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine?
The InChIKey is IRRVKOODMUJYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c26-25(27)17-3-1-2-16(12-17)23-10-8-22(9-11-23)13-18-20-21-19(14-4-5-14)24(18)15-6-7-15/h1-3,12,14-15H,4-11,13H2.
What are the key properties of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine?
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine has a molecular weight of 368.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-(3-nitrophenyl)piperazine is sourced from PubChem (CID 75453963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).