3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C20H18N4O2S3 — CID 60524439

IUPAC3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(Cc3cccs3)n2CCc2ccccc2)cs1
InChIInChI=1S/C20H18N4O2S3/c25-24(26)19-11-16(13-28-19)14-29-20-22-21-18(12-17-7-4-10-27-17)23(20)9-8-15-5-2-1-3-6-15/h1-7,10-11,13H,8-9,12,14H2
InChIKeyCQMAHCFGDOUSHM-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.44
Rot. Bonds9

About 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole

3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 60524439) has the molecular formula C20H18N4O2S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID60524439
Molecular FormulaC20H18N4O2S3
Molecular Weight442.59 g/mol
Exact Mass442.06
IUPAC Name3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2nnc(Cc3cccs3)n2CCc2ccccc2)cs1
InChIInChI=1S/C20H18N4O2S3/c25-24(26)19-11-16(13-28-19)14-29-20-22-21-18(12-17-7-4-10-27-17)23(20)9-8-15-5-2-1-3-6-15/h1-7,10-11,13H,8-9,12,14H2
InChIKeyCQMAHCFGDOUSHM-UHFFFAOYSA-N
XLogP5.44
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 60524439) is 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole is O=[N+]([O-])c1cc(CSc2nnc(Cc3cccs3)n2CCc2ccccc2)cs1.
What is the InChIKey of 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is CQMAHCFGDOUSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S3/c25-24(26)19-11-16(13-28-19)14-29-20-22-21-18(12-17-7-4-10-27-17)23(20)9-8-15-5-2-1-3-6-15/h1-7,10-11,13H,8-9,12,14H2.
What are the key properties of 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 442.59 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 60524439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).