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

C17H15N5O5S — CID 155541462

IUPAC3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C17H15N5O5S/c1-20-16(12-7-13(21(23)24)9-14(8-12)22(25)26)18-19-17(20)28-10-11-3-5-15(27-2)6-4-11/h3-9H,10H2,1-2H3
InChIKeyCURHVYMNXLOUPD-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.60
Rot. Bonds7

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

3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 155541462) has the molecular formula C17H15N5O5S and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID155541462
Molecular FormulaC17H15N5O5S
Molecular Weight401.40 g/mol
Exact Mass401.08
IUPAC Name3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C17H15N5O5S/c1-20-16(12-7-13(21(23)24)9-14(8-12)22(25)26)18-19-17(20)28-10-11-3-5-15(27-2)6-4-11/h3-9H,10H2,1-2H3
InChIKeyCURHVYMNXLOUPD-UHFFFAOYSA-N
XLogP3.60
TPSA126.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 155541462) is 3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is COc1ccc(CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2C)cc1.
What is the InChIKey of 3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is CURHVYMNXLOUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5S/c1-20-16(12-7-13(21(23)24)9-14(8-12)22(25)26)18-19-17(20)28-10-11-3-5-15(27-2)6-4-11/h3-9H,10H2,1-2H3.
What are the key properties of 3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 401.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 155541462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).