4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole

C23H19N5O4S — CID 155560714

IUPAC4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H19N5O4S/c1-16-7-9-19(10-8-16)22-24-25-23(26(22)14-17-5-3-2-4-6-17)33-15-18-11-20(27(29)30)13-21(12-18)28(31)32/h2-13H,14-15H2,1H3
InChIKeyYCFWFKMMNVOITE-UHFFFAOYSA-N
MW461.50 g/mol
LogP5.41
Rot. Bonds8

About 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole

4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole (PubChem CID 155560714) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole
PubChem CID155560714
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H19N5O4S/c1-16-7-9-19(10-8-16)22-24-25-23(26(22)14-17-5-3-2-4-6-17)33-15-18-11-20(27(29)30)13-21(12-18)28(31)32/h2-13H,14-15H2,1H3
InChIKeyYCFWFKMMNVOITE-UHFFFAOYSA-N
XLogP5.41
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 9984360
5-[2-[4-[[3-butyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10055421
5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfinyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10392565
4-Benzyl-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151170664
4-Benzyl-3-benzylsulfanyl-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151363208
3-[(4-Chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 152344898
3-[(4-Bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155513702
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
4-Benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155540002
3-Benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155569154
4-allyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775662
4-benzyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole (CID 155560714) is 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is YCFWFKMMNVOITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-16-7-9-19(10-8-16)22-24-25-23(26(22)14-17-5-3-2-4-6-17)33-15-18-11-20(27(29)30)13-21(12-18)28(31)32/h2-13H,14-15H2,1H3.
What are the key properties of 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole?
4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 461.50 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 155560714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).