5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole

C12H11N7O3S — CID 5301450

IUPAC5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole
SMILESCOc1ccccc1-c1nc(Sc2nc([N+](=O)[O-])nn2C)n[nH]1
InChIInChI=1S/C12H11N7O3S/c1-18-12(14-10(17-18)19(20)21)23-11-13-9(15-16-11)7-5-3-4-6-8(7)22-2/h3-6H,1-2H3,(H,13,15,16)
InChIKeyPFSJYHOLAOSGPV-UHFFFAOYSA-N
MW333.33 g/mol
LogP1.67
Rot. Bonds5

About 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole

5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole (PubChem CID 5301450) has the molecular formula C12H11N7O3S and a molecular weight of 333.33 g/mol. Its IUPAC name is 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole
PubChem CID5301450
Molecular FormulaC12H11N7O3S
Molecular Weight333.33 g/mol
Exact Mass333.06
IUPAC Name5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole
SMILESCOc1ccccc1-c1nc(Sc2nc([N+](=O)[O-])nn2C)n[nH]1
InChIInChI=1S/C12H11N7O3S/c1-18-12(14-10(17-18)19(20)21)23-11-13-9(15-16-11)7-5-3-4-6-8(7)22-2/h3-6H,1-2H3,(H,13,15,16)
InChIKeyPFSJYHOLAOSGPV-UHFFFAOYSA-N
XLogP1.67
TPSA124.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
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 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole?
The IUPAC name of 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole (CID 5301450) is 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole.
What is the SMILES notation for 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole?
The canonical SMILES for 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole is COc1ccccc1-c1nc(Sc2nc([N+](=O)[O-])nn2C)n[nH]1.
What is the InChIKey of 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole?
The InChIKey is PFSJYHOLAOSGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O3S/c1-18-12(14-10(17-18)19(20)21)23-11-13-9(15-16-11)7-5-3-4-6-8(7)22-2/h3-6H,1-2H3,(H,13,15,16).
What are the key properties of 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole?
5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole has a molecular weight of 333.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole is sourced from PubChem (CID 5301450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).