5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole

C12H10N6O2 — CID 46398110

IUPAC5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(-c2n[nH]c(Cn3ccnc3)n2)cc1
InChIInChI=1S/C12H10N6O2/c19-18(20)10-3-1-9(2-4-10)12-14-11(15-16-12)7-17-6-5-13-8-17/h1-6,8H,7H2,(H,14,15,16)
InChIKeyKNUWFLMZCYFABS-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.62
Rot. Bonds4

About 5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole

5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 46398110) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
PubChem CID46398110
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(-c2n[nH]c(Cn3ccnc3)n2)cc1
InChIInChI=1S/C12H10N6O2/c19-18(20)10-3-1-9(2-4-10)12-14-11(15-16-12)7-17-6-5-13-8-17/h1-6,8H,7H2,(H,14,15,16)
InChIKeyKNUWFLMZCYFABS-UHFFFAOYSA-N
XLogP1.62
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
4-(imidazol-1-ylmethyl)-1-(4-nitrophenyl)imidazole
CID 141054735
N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide
CID 56827489
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
CID 37426924
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
4-(imidazol-1-ylmethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 139050510
3-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
CID 50960134
1-(4-nitrophenyl)sulfonylimidazole
CID 3563121
(1S)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(4-nitrophenyl)ethanamine
CID 97229964
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
1-[10-(4-nitrophenoxy)decyl]imidazole
CID 13219131

Frequently Asked Questions

What is the IUPAC name of 5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole (CID 46398110) is 5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole is O=[N+]([O-])c1ccc(-c2n[nH]c(Cn3ccnc3)n2)cc1.
What is the InChIKey of 5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is KNUWFLMZCYFABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c19-18(20)10-3-1-9(2-4-10)12-14-11(15-16-12)7-17-6-5-13-8-17/h1-6,8H,7H2,(H,14,15,16).
What are the key properties of 5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole?
5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 270.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(imidazol-1-ylmethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 46398110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).