3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione

C6H7F3N4S — CID 106215365

IUPAC3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C6H7F3N4S/c7-6(8,9)5(1-2-5)13-3(10)11-12-4(13)14/h1-2H2,(H2,10,11)(H,12,14)
InChIKeyAKGQIKNBZMWTFC-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.57
Rot. Bonds1

About 3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione

3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (PubChem CID 106215365) has the molecular formula C6H7F3N4S and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
PubChem CID106215365
Molecular FormulaC6H7F3N4S
Molecular Weight224.21 g/mol
Exact Mass224.03
IUPAC Name3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C6H7F3N4S/c7-6(8,9)5(1-2-5)13-3(10)11-12-4(13)14/h1-2H2,(H2,10,11)(H,12,14)
InChIKeyAKGQIKNBZMWTFC-UHFFFAOYSA-N
XLogP1.57
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (CID 106215365) is 3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1C1(C(F)(F)F)CC1.
What is the InChIKey of 3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AKGQIKNBZMWTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4S/c7-6(8,9)5(1-2-5)13-3(10)11-12-4(13)14/h1-2H2,(H2,10,11)(H,12,14).
What are the key properties of 3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 224.21 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106215365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).