4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine

C14H19N7O2 — CID 51107695

IUPAC4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine
SMILESCn1cnc([N+](=O)[O-])c1N1CCC(c2nc(C3CC3)n[nH]2)CC1
InChIInChI=1S/C14H19N7O2/c1-19-8-15-13(21(22)23)14(19)20-6-4-10(5-7-20)12-16-11(17-18-12)9-2-3-9/h8-10H,2-7H2,1H3,(H,16,17,18)
InChIKeyDRUHRKZGGSRBNO-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.71
Rot. Bonds4

About 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine

4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine (PubChem CID 51107695) has the molecular formula C14H19N7O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine.

Molecular Properties

Compound Name4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine
PubChem CID51107695
Molecular FormulaC14H19N7O2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine
SMILESCn1cnc([N+](=O)[O-])c1N1CCC(c2nc(C3CC3)n[nH]2)CC1
InChIInChI=1S/C14H19N7O2/c1-19-8-15-13(21(22)23)14(19)20-6-4-10(5-7-20)12-16-11(17-18-12)9-2-3-9/h8-10H,2-7H2,1H3,(H,16,17,18)
InChIKeyDRUHRKZGGSRBNO-UHFFFAOYSA-N
XLogP1.71
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
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 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine?
The IUPAC name of 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine (CID 51107695) is 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine.
What is the SMILES notation for 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine?
The canonical SMILES for 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine is Cn1cnc([N+](=O)[O-])c1N1CCC(c2nc(C3CC3)n[nH]2)CC1.
What is the InChIKey of 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine?
The InChIKey is DRUHRKZGGSRBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O2/c1-19-8-15-13(21(22)23)14(19)20-6-4-10(5-7-20)12-16-11(17-18-12)9-2-3-9/h8-10H,2-7H2,1H3,(H,16,17,18).
What are the key properties of 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine?
4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine has a molecular weight of 317.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(3-methyl-5-nitroimidazol-4-yl)piperidine is sourced from PubChem (CID 51107695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).