4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole

C18H16N6O2 — CID 15169142

IUPAC4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole
SMILESCc1ccc(-c2c(C3=NCCN3)nnn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H16N6O2/c1-12-2-4-13(5-3-12)17-16(18-19-10-11-20-18)21-22-23(17)14-6-8-15(9-7-14)24(25)26/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyQWIFLJPYRXUTLK-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.50
Rot. Bonds4

About 4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole

4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole (PubChem CID 15169142) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole
PubChem CID15169142
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole
SMILESCc1ccc(-c2c(C3=NCCN3)nnn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H16N6O2/c1-12-2-4-13(5-3-12)17-16(18-19-10-11-20-18)21-22-23(17)14-6-8-15(9-7-14)24(25)26/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyQWIFLJPYRXUTLK-UHFFFAOYSA-N
XLogP2.50
TPSA98.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.50
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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Related Compounds

4-(4,5-dihydro-1H-imidazol-2-yl)-1-(4-methylphenyl)pyrazol-5-amine
CID 4780564
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
6,6-dimethyl-1-(4-nitrophenyl)-5,7-dihydrobenzotriazol-4-one
CID 15004629
3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82251885
4-(4,5-dihydro-1H-imidazol-2-yl)-5-(furan-2-yl)-3-(4-nitrophenyl)-1,2-oxazole
CID 15448971
6-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-nitrophenyl)-1,3-benzothiazole
CID 46232051
3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride
CID 12786139
2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82240282
5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(4-nitrophenyl)triazol-4-amine
CID 10872235
dicyclohexyl-[5-(4-nitrophenyl)-1-phenyltriazol-4-yl]phosphane
CID 58856385

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole?
The IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole (CID 15169142) is 4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole.
What is the SMILES notation for 4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole?
The canonical SMILES for 4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole is Cc1ccc(-c2c(C3=NCCN3)nnn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole?
The InChIKey is QWIFLJPYRXUTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-12-2-4-13(5-3-12)17-16(18-19-10-11-20-18)21-22-23(17)14-6-8-15(9-7-14)24(25)26/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole?
4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole has a molecular weight of 348.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole is sourced from PubChem (CID 15169142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).