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

C18H18N4O3S — CID 2993281

IUPAC3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)cc1
InChIInChI=1S/C18H18N4O3S/c1-21-17(11-13-5-9-16(25-2)10-6-13)19-20-18(21)26-12-14-3-7-15(8-4-14)22(23)24/h3-10H,11-12H2,1-2H3
InChIKeyLBIXEJDXXINPSP-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.62
Rot. Bonds7

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

3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2993281) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID2993281
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)cc1
InChIInChI=1S/C18H18N4O3S/c1-21-17(11-13-5-9-16(25-2)10-6-13)19-20-18(21)26-12-14-3-7-15(8-4-14)22(23)24/h3-10H,11-12H2,1-2H3
InChIKeyLBIXEJDXXINPSP-UHFFFAOYSA-N
XLogP3.62
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.62
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

3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1319239
3-[(4-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazole
CID 4679311
4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 1248872
4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 124505699
ethyl 2-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 9387349
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5253938
3-[(4-fluorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazole
CID 3998723
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
CID 1123980
3-[4-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 3983914

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 2993281) is 3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is LBIXEJDXXINPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-21-17(11-13-5-9-16(25-2)10-6-13)19-20-18(21)26-12-14-3-7-15(8-4-14)22(23)24/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 370.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2993281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).