4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione

C9H8N4O2S2 — CID 114033398

IUPAC4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(-c2n[nH]c(=S)n2C2CC2)s1
InChIInChI=1S/C9H8N4O2S2/c14-13(15)7-4-3-6(17-7)8-10-11-9(16)12(8)5-1-2-5/h3-5H,1-2H2,(H,11,16)
InChIKeyAEWZICHVSZJBHN-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.91
Rot. Bonds3

About 4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 114033398) has the molecular formula C9H8N4O2S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID114033398
Molecular FormulaC9H8N4O2S2
Molecular Weight268.32 g/mol
Exact Mass268.01
IUPAC Name4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(-c2n[nH]c(=S)n2C2CC2)s1
InChIInChI=1S/C9H8N4O2S2/c14-13(15)7-4-3-6(17-7)8-10-11-9(16)12(8)5-1-2-5/h3-5H,1-2H2,(H,11,16)
InChIKeyAEWZICHVSZJBHN-UHFFFAOYSA-N
XLogP2.91
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione (CID 114033398) is 4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(-c2n[nH]c(=S)n2C2CC2)s1.
What is the InChIKey of 4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AEWZICHVSZJBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S2/c14-13(15)7-4-3-6(17-7)8-10-11-9(16)12(8)5-1-2-5/h3-5H,1-2H2,(H,11,16).
What are the key properties of 4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 268.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(5-nitrothiophen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114033398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).