4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole

C24H19F3N4O3S — CID 155560996

IUPAC4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H19F3N4O3S/c1-34-21-9-7-17(8-10-21)15-35-23-29-28-22(30(23)14-16-5-3-2-4-6-16)18-11-19(24(25,26)27)13-20(12-18)31(32)33/h2-13H,14-15H2,1H3
InChIKeyPBANWSBNXBYNPW-UHFFFAOYSA-N
MW500.50 g/mol
LogP6.22
Rot. Bonds8

About 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole

4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 155560996) has the molecular formula C24H19F3N4O3S and a molecular weight of 500.50 g/mol. Its IUPAC name is 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID155560996
Molecular FormulaC24H19F3N4O3S
Molecular Weight500.50 g/mol
Exact Mass500.11
IUPAC Name4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)n2Cc2ccccc2)cc1
InChIInChI=1S/C24H19F3N4O3S/c1-34-21-9-7-17(8-10-21)15-35-23-29-28-22(30(23)14-16-5-3-2-4-6-16)18-11-19(24(25,26)27)13-20(12-18)31(32)33/h2-13H,14-15H2,1H3
InChIKeyPBANWSBNXBYNPW-UHFFFAOYSA-N
XLogP6.22
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 56.22
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

4-(4-Methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylthio]-1,2,4-triazole
CID 1424303
4-(4-Ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
3-(3,5-Dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 155541462
3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 1319239
4-(4-Methoxy-phenyl)-3-(4-nitro-benzylsulfanyl)-5-phenyl-4H-[1,2,4]triazole
CID 1416733
4-Benzyl-3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 155538228
3-[(3,5-Dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
CID 155554304
4-(4-Ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2043942
3-(3-bromophenyl)-5-[(4-methoxy-3-nitrobenzyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole
CID 1254824
4-[4-Benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenol
CID 155520379
4-Benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 155554107
3-[(4-Fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1286380

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 155560996) is 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole is COc1ccc(CSc2nnc(-c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is PBANWSBNXBYNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3S/c1-34-21-9-7-17(8-10-21)15-35-23-29-28-22(30(23)14-16-5-3-2-4-6-16)18-11-19(24(25,26)27)13-20(12-18)31(32)33/h2-13H,14-15H2,1H3.
What are the key properties of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?
4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 500.50 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 155560996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).