1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole

C17H24N6O2 — CID 12582044

IUPAC1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole
SMILESO=[N+]([O-])c1ccc(N2N=NC(CN3CCCC3)C2N2CCCC2)cc1
InChIInChI=1S/C17H24N6O2/c24-23(25)15-7-5-14(6-8-15)22-17(21-11-3-4-12-21)16(18-19-22)13-20-9-1-2-10-20/h5-8,16-17H,1-4,9-13H2
InChIKeyIJECOPOMLMCADX-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.67
Rot. Bonds5

About 1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole

1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole (PubChem CID 12582044) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole
PubChem CID12582044
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole
SMILESO=[N+]([O-])c1ccc(N2N=NC(CN3CCCC3)C2N2CCCC2)cc1
InChIInChI=1S/C17H24N6O2/c24-23(25)15-7-5-14(6-8-15)22-17(21-11-3-4-12-21)16(18-19-22)13-20-9-1-2-10-20/h5-8,16-17H,1-4,9-13H2
InChIKeyIJECOPOMLMCADX-UHFFFAOYSA-N
XLogP2.67
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.67
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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Related Compounds

1-[(4S,5R)-1-(4-nitrophenyl)-2-phenyl-5-piperidin-1-yl-4,5-dihydroimidazol-4-yl]piperidine
CID 92569436
5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol
CID 5134021
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
(5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole
CID 92982302
(3aS,5R,9bS)-5-ethyl-4-methyl-3-(4-nitrophenyl)-5,9b-dihydro-3aH-triazolo[4,5-c]isoquinoline
CID 23252792
(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
(NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine
CID 10014947
[4-(azocan-1-yl)phenyl]-(4-nitrophenyl)diazene
CID 5152218
4-[5-ethyl-3-(2-nitrophenyl)-4,5-dihydrotriazol-4-yl]morpholine
CID 10267084
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine
CID 101109083

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole?
The IUPAC name of 1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole (CID 12582044) is 1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole.
What is the SMILES notation for 1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole?
The canonical SMILES for 1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole is O=[N+]([O-])c1ccc(N2N=NC(CN3CCCC3)C2N2CCCC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole?
The InChIKey is IJECOPOMLMCADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c24-23(25)15-7-5-14(6-8-15)22-17(21-11-3-4-12-21)16(18-19-22)13-20-9-1-2-10-20/h5-8,16-17H,1-4,9-13H2.
What are the key properties of 1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole?
1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole has a molecular weight of 344.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-5-pyrrolidin-1-yl-4-(pyrrolidin-1-ylmethyl)-4,5-dihydrotriazole is sourced from PubChem (CID 12582044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).