4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole

C19H13N7O3S — CID 146015176

IUPAC4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole
SMILESO=[N+]([O-])c1ccc(-n2cc(CSc3n[nH]c(-c4cc5ccccc5o4)n3)nn2)cc1
InChIInChI=1S/C19H13N7O3S/c27-26(28)15-7-5-14(6-8-15)25-10-13(21-24-25)11-30-19-20-18(22-23-19)17-9-12-3-1-2-4-16(12)29-17/h1-10H,11H2,(H,20,22,23)
InChIKeyQTFBFEIBPNUQEO-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.00
Rot. Bonds6

About 4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole

4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole (PubChem CID 146015176) has the molecular formula C19H13N7O3S and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole
PubChem CID146015176
Molecular FormulaC19H13N7O3S
Molecular Weight419.43 g/mol
Exact Mass419.08
IUPAC Name4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole
SMILESO=[N+]([O-])c1ccc(-n2cc(CSc3n[nH]c(-c4cc5ccccc5o4)n3)nn2)cc1
InChIInChI=1S/C19H13N7O3S/c27-26(28)15-7-5-14(6-8-15)25-10-13(21-24-25)11-30-19-20-18(22-23-19)17-9-12-3-1-2-4-16(12)29-17/h1-10H,11H2,(H,20,22,23)
InChIKeyQTFBFEIBPNUQEO-UHFFFAOYSA-N
XLogP4.00
TPSA128.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.00
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 4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole?
The IUPAC name of 4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole (CID 146015176) is 4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole.
What is the SMILES notation for 4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole?
The canonical SMILES for 4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole is O=[N+]([O-])c1ccc(-n2cc(CSc3n[nH]c(-c4cc5ccccc5o4)n3)nn2)cc1.
What is the InChIKey of 4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole?
The InChIKey is QTFBFEIBPNUQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7O3S/c27-26(28)15-7-5-14(6-8-15)25-10-13(21-24-25)11-30-19-20-18(22-23-19)17-9-12-3-1-2-4-16(12)29-17/h1-10H,11H2,(H,20,22,23).
What are the key properties of 4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole?
4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole has a molecular weight of 419.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-benzofuran-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-nitrophenyl)triazole is sourced from PubChem (CID 146015176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).