4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

C24H22N4O4S — CID 1424828

IUPAC4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H22N4O4S/c1-3-32-22-14-10-19(11-15-22)27-23(18-6-12-21(31-2)13-7-18)25-26-24(27)33-16-17-4-8-20(9-5-17)28(29)30/h4-15H,3,16H2,1-2H3
InChIKeyZOCOSCXSMZRKFT-UHFFFAOYSA-N
MW462.53 g/mol
LogP5.54
Rot. Bonds9

About 4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole

4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 1424828) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID1424828
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H22N4O4S/c1-3-32-22-14-10-19(11-15-22)27-23(18-6-12-21(31-2)13-7-18)25-26-24(27)33-16-17-4-8-20(9-5-17)28(29)30/h4-15H,3,16H2,1-2H3
InChIKeyZOCOSCXSMZRKFT-UHFFFAOYSA-N
XLogP5.54
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.54
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

4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 124505699
3-[4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 3983914
4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 42810470
3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4212565
4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4539172
N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810469
3-[4-(4-ethoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112775176
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 7813991
3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1319239
4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 30103459
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 1424828) is 4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is ZOCOSCXSMZRKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-3-32-22-14-10-19(11-15-22)27-23(18-6-12-21(31-2)13-7-18)25-26-24(27)33-16-17-4-8-20(9-5-17)28(29)30/h4-15H,3,16H2,1-2H3.
What are the key properties of 4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 462.53 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 1424828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).