4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione

C12H14N4O2S — CID 2205509

IUPAC4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=S
InChIInChI=1S/C12H14N4O2S/c1-2-3-8-15-11(13-14-12(15)19)9-4-6-10(7-5-9)16(17)18/h4-7H,2-3,8H2,1H3,(H,14,19)
InChIKeyXTDXECUCAARQGR-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.32
Rot. Bonds5

About 4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione

4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2205509) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2205509
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=S
InChIInChI=1S/C12H14N4O2S/c1-2-3-8-15-11(13-14-12(15)19)9-4-6-10(7-5-9)16(17)18/h4-7H,2-3,8H2,1H3,(H,14,19)
InChIKeyXTDXECUCAARQGR-UHFFFAOYSA-N
XLogP3.32
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 2205509) is 4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2ccc([N+](=O)[O-])cc2)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XTDXECUCAARQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-2-3-8-15-11(13-14-12(15)19)9-4-6-10(7-5-9)16(17)18/h4-7H,2-3,8H2,1H3,(H,14,19).
What are the key properties of 4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 278.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2205509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).