4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole

C17H16N8O2 — CID 118733105

IUPAC4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole
SMILESCc1cn(Cn2cnc(-c3cnn(C)c3)c2-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C17H16N8O2/c1-12-8-24(21-20-12)11-23-10-18-16(14-7-19-22(2)9-14)17(23)13-3-5-15(6-4-13)25(26)27/h3-10H,11H2,1-2H3
InChIKeyGTOATASLSLQVCO-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.26
Rot. Bonds5

About 4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole

4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole (PubChem CID 118733105) has the molecular formula C17H16N8O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole.

Molecular Properties

Compound Name4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole
PubChem CID118733105
Molecular FormulaC17H16N8O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole
SMILESCc1cn(Cn2cnc(-c3cnn(C)c3)c2-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C17H16N8O2/c1-12-8-24(21-20-12)11-23-10-18-16(14-7-19-22(2)9-14)17(23)13-3-5-15(6-4-13)25(26)27/h3-10H,11H2,1-2H3
InChIKeyGTOATASLSLQVCO-UHFFFAOYSA-N
XLogP2.26
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

CID 91654625
CID 91654625
CID 91827353
CID 91827353
CID 342017
CID 342017
CID 10072403
CID 10072403
CID 126842733
CID 126842733
CID 132472245
CID 132472245
CID 16189933
CID 16189933
CID 16192279
CID 16192279
CID 42197487
CID 42197487
CID 118733103
CID 118733103
CID 118733104
CID 118733104
CID 137658690
CID 137658690

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole?
The IUPAC name of 4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole (CID 118733105) is 4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole.
What is the SMILES notation for 4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole?
The canonical SMILES for 4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole is Cc1cn(Cn2cnc(-c3cnn(C)c3)c2-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole?
The InChIKey is GTOATASLSLQVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2/c1-12-8-24(21-20-12)11-23-10-18-16(14-7-19-22(2)9-14)17(23)13-3-5-15(6-4-13)25(26)27/h3-10H,11H2,1-2H3.
What are the key properties of 4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole?
4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole has a molecular weight of 364.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[4-(1-methylpyrazol-4-yl)-5-(4-nitrophenyl)imidazol-1-yl]methyl]triazole is sourced from PubChem (CID 118733105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).