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

C16H14N4O3S — CID 42493250

IUPAC3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C16H14N4O3S/c1-23-15-8-7-14(20(21)22)9-12(15)10-24-16-17-11-19(18-16)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3
InChIKeyOYWFCJJJBPUXAT-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.48
Rot. Bonds6

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

3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole (PubChem CID 42493250) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
PubChem CID42493250
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C16H14N4O3S/c1-23-15-8-7-14(20(21)22)9-12(15)10-24-16-17-11-19(18-16)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3
InChIKeyOYWFCJJJBPUXAT-UHFFFAOYSA-N
XLogP3.48
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.48
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-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
CID 42493442
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31669267
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline
CID 112774793
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 32547372
2-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]isoindole-1,3-dione
CID 4264719
[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315579
3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 41449781
(2-methoxy-5-nitrophenyl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 55402916
3-(furan-2-yl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 6457297
1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
CID 26650225
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2292388

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole (CID 42493250) is 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole is COc1ccc([N+](=O)[O-])cc1CSc1ncn(-c2ccccc2)n1.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole?
The InChIKey is OYWFCJJJBPUXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-23-15-8-7-14(20(21)22)9-12(15)10-24-16-17-11-19(18-16)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3.
What are the key properties of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole?
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole has a molecular weight of 342.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole is sourced from PubChem (CID 42493250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).