4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole

C18H18N4O3S — CID 78883251

IUPAC4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCCOc3cccc([N+](=O)[O-])c3)n2C)c1
InChIInChI=1S/C18H18N4O3S/c1-13-5-3-6-14(11-13)17-19-20-18(21(17)2)26-10-9-25-16-8-4-7-15(12-16)22(23)24/h3-8,11-12H,9-10H2,1-2H3
InChIKeyVHLWYOFJCSAKKR-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.87
Rot. Bonds7

About 4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole

4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole (PubChem CID 78883251) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
PubChem CID78883251
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(-c2nnc(SCCOc3cccc([N+](=O)[O-])c3)n2C)c1
InChIInChI=1S/C18H18N4O3S/c1-13-5-3-6-14(11-13)17-19-20-18(21(17)2)26-10-9-25-16-8-4-7-15(12-16)22(23)24/h3-8,11-12H,9-10H2,1-2H3
InChIKeyVHLWYOFJCSAKKR-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 16541076
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518603
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46484012
4-[5-[2-(3-nitrophenoxy)ethylsulfanyl]-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine
CID 60597214
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 112796234
5-methyl-1-[2-(3-nitrophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 52634881
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 35790440
3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole
CID 60529493
3-(2-fluoro-4-nitrophenyl)sulfanyl-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 78863491

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole (CID 78883251) is 4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole is Cc1cccc(-c2nnc(SCCOc3cccc([N+](=O)[O-])c3)n2C)c1.
What is the InChIKey of 4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is VHLWYOFJCSAKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-13-5-3-6-14(11-13)17-19-20-18(21(17)2)26-10-9-25-16-8-4-7-15(12-16)22(23)24/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole?
4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 370.43 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 78883251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).