5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

C13H16N4O3S — CID 2294940

IUPAC5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCCCOc1ccc(CSc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3S/c1-2-3-6-20-12-5-4-10(7-11(12)17(18)19)8-21-13-14-9-15-16-13/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15,16)
InChIKeyXELLERCMSGNUTL-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.18
Rot. Bonds8

About 5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 2294940) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID2294940
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCCCOc1ccc(CSc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3S/c1-2-3-6-20-12-5-4-10(7-11(12)17(18)19)8-21-13-14-9-15-16-13/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15,16)
InChIKeyXELLERCMSGNUTL-UHFFFAOYSA-N
XLogP3.18
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 2294940) is 5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is CCCCOc1ccc(CSc2ncn[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is XELLERCMSGNUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-2-3-6-20-12-5-4-10(7-11(12)17(18)19)8-21-13-14-9-15-16-13/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15,16).
What are the key properties of 5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 308.36 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 2294940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).