7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole

C18H17N5O2S — CID 41160483

IUPAC7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
SMILESCc1ccc(N2CCn3c(SCc4cccc([N+](=O)[O-])c4)nnc32)cc1
InChIInChI=1S/C18H17N5O2S/c1-13-5-7-15(8-6-13)21-9-10-22-17(21)19-20-18(22)26-12-14-3-2-4-16(11-14)23(24)25/h2-8,11H,9-10,12H2,1H3
InChIKeyHEPUSYKNPKMTGF-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.94
Rot. Bonds5

About 7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole

7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole (PubChem CID 41160483) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
PubChem CID41160483
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
SMILESCc1ccc(N2CCn3c(SCc4cccc([N+](=O)[O-])c4)nnc32)cc1
InChIInChI=1S/C18H17N5O2S/c1-13-5-7-15(8-6-13)21-9-10-22-17(21)19-20-18(22)26-12-14-3-2-4-16(11-14)23(24)25/h2-8,11H,9-10,12H2,1H3
InChIKeyHEPUSYKNPKMTGF-UHFFFAOYSA-N
XLogP3.94
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.94
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

2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 41160341
2-[[7-(4-methoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 41160253
7-(4-ethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 27652772
7-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 27443460
3-benzylsulfanyl-7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 18570029
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
7-(4-methylphenyl)-3-methylsulfanyl-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 41160459
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5239617
2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-phenylethanone
CID 41160498
1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148836
1-(2,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 977337
N-(3-acetamidophenyl)-2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 41160346

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole?
The IUPAC name of 7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole (CID 41160483) is 7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole?
The canonical SMILES for 7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole is Cc1ccc(N2CCn3c(SCc4cccc([N+](=O)[O-])c4)nnc32)cc1.
What is the InChIKey of 7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole?
The InChIKey is HEPUSYKNPKMTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-13-5-7-15(8-6-13)21-9-10-22-17(21)19-20-18(22)26-12-14-3-2-4-16(11-14)23(24)25/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole?
7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole has a molecular weight of 367.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 41160483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).