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

C18H18N4O3S — CID 31669267

IUPAC4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nnc(C)n1Cc1ccccc1
InChIInChI=1S/C18H18N4O3S/c1-13-19-20-18(21(13)11-14-6-4-3-5-7-14)26-12-15-10-16(22(23)24)8-9-17(15)25-2/h3-10H,11-12H2,1-2H3
InChIKeyOATZERPNCOTQAZ-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.84
Rot. Bonds7

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

4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 31669267) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
PubChem CID31669267
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nnc(C)n1Cc1ccccc1
InChIInChI=1S/C18H18N4O3S/c1-13-19-20-18(21(13)11-14-6-4-3-5-7-14)26-12-15-10-16(22(23)24)8-9-17(15)25-2/h3-10H,11-12H2,1-2H3
InChIKeyOATZERPNCOTQAZ-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
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-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 46791063
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 42983433
4-cyclohexyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 42374491
3-(furan-2-yl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 6457297
[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315579
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 42493250
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline
CID 112774793
1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
CID 26650225
4-benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
CID 155554107
3-(2,4-dichlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 46786619
4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 4596781
4-ethyl-3-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 3641869

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole (CID 31669267) is 4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole is COc1ccc([N+](=O)[O-])cc1CSc1nnc(C)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The InChIKey is OATZERPNCOTQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-13-19-20-18(21(13)11-14-6-4-3-5-7-14)26-12-15-10-16(22(23)24)8-9-17(15)25-2/h3-10H,11-12H2,1-2H3.
What are the key properties of 4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole has a molecular weight of 370.43 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 31669267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).