4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole

C13H12N6O2 — CID 139050510

IUPAC4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1ccc(Cn2cc(Cn3ccnc3)nn2)cc1
InChIInChI=1S/C13H12N6O2/c20-19(21)13-3-1-11(2-4-13)7-18-9-12(15-16-18)8-17-6-5-14-10-17/h1-6,9-10H,7-8H2
InChIKeyGUHMMMSLFNAEJP-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.48
Rot. Bonds5

About 4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole

4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole (PubChem CID 139050510) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole
PubChem CID139050510
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1ccc(Cn2cc(Cn3ccnc3)nn2)cc1
InChIInChI=1S/C13H12N6O2/c20-19(21)13-3-1-11(2-4-13)7-18-9-12(15-16-18)8-17-6-5-14-10-17/h1-6,9-10H,7-8H2
InChIKeyGUHMMMSLFNAEJP-UHFFFAOYSA-N
XLogP1.48
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.48
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 4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole?
The IUPAC name of 4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole (CID 139050510) is 4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole is O=[N+]([O-])c1ccc(Cn2cc(Cn3ccnc3)nn2)cc1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole?
The InChIKey is GUHMMMSLFNAEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c20-19(21)13-3-1-11(2-4-13)7-18-9-12(15-16-18)8-17-6-5-14-10-17/h1-6,9-10H,7-8H2.
What are the key properties of 4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole?
4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole has a molecular weight of 284.28 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole is sourced from PubChem (CID 139050510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).