4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole

C15H16N6O2 — CID 50898196

IUPAC4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccccc2[N+](=O)[O-])n1CCCn1ccnc1
InChIInChI=1S/C15H16N6O2/c1-12-17-18-15(13-5-2-3-6-14(13)21(22)23)20(12)9-4-8-19-10-7-16-11-19/h2-3,5-7,10-11H,4,8-9H2,1H3
InChIKeyROZUQCNYWSXRON-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.45
Rot. Bonds6

About 4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole

4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole (PubChem CID 50898196) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole
PubChem CID50898196
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole
SMILESCc1nnc(-c2ccccc2[N+](=O)[O-])n1CCCn1ccnc1
InChIInChI=1S/C15H16N6O2/c1-12-17-18-15(13-5-2-3-6-14(13)21(22)23)20(12)9-4-8-19-10-7-16-11-19/h2-3,5-7,10-11H,4,8-9H2,1H3
InChIKeyROZUQCNYWSXRON-UHFFFAOYSA-N
XLogP2.45
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.45
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-[2-(2-nitrophenyl)ethyl]imidazole
CID 63811296
4-(2-bromophenyl)-3-(3-imidazol-1-ylpropyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
CID 23795704
(2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 1112616
3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid
CID 174594366
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 1119711
3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 119108348
3-methyl-6-(2-nitrophenyl)-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
CID 3702424
N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline
CID 60969123
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
N-[3-(3-imidazol-1-ylpropylamino)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2926909
1-(imidazol-1-ylmethyl)-4-methyl-2-(2-nitrophenyl)piperazine
CID 123898501
4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3124186

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole (CID 50898196) is 4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole is Cc1nnc(-c2ccccc2[N+](=O)[O-])n1CCCn1ccnc1.
What is the InChIKey of 4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole?
The InChIKey is ROZUQCNYWSXRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c1-12-17-18-15(13-5-2-3-6-14(13)21(22)23)20(12)9-4-8-19-10-7-16-11-19/h2-3,5-7,10-11H,4,8-9H2,1H3.
What are the key properties of 4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole?
4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole has a molecular weight of 312.33 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropyl)-3-methyl-5-(2-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 50898196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).