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

C17H16N4O3S — CID 124505699

IUPAC4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-n2c(C)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N4O3S/c1-12-18-19-17(20(12)14-7-9-16(24-2)10-8-14)25-11-13-3-5-15(6-4-13)21(22)23/h3-10H,11H2,1-2H3
InChIKeyRFAAMSBQFKBKRE-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.78
Rot. Bonds6

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

4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 124505699) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID124505699
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(-n2c(C)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16N4O3S/c1-12-18-19-17(20(12)14-7-9-16(24-2)10-8-14)25-11-13-3-5-15(6-4-13)21(22)23/h3-10H,11H2,1-2H3
InChIKeyRFAAMSBQFKBKRE-UHFFFAOYSA-N
XLogP3.78
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.78
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-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1319239
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214
3-[4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 3983914
3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4212565
3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2993281
4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 42810470
3-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole
CID 16577944
N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4879934
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
N-(3-fluorophenyl)-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810469
N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2671205

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 124505699) is 4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(-n2c(C)nnc2SCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is RFAAMSBQFKBKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-12-18-19-17(20(12)14-7-9-16(24-2)10-8-14)25-11-13-3-5-15(6-4-13)21(22)23/h3-10H,11H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 356.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 124505699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).