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

C9H13F3N4S — CID 55009373

IUPAC3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(CC(F)(F)F)C2CC2)n[nH]c1=S
InChIInChI=1S/C9H13F3N4S/c1-2-15-7(13-14-8(15)17)16(6-3-4-6)5-9(10,11)12/h6H,2-5H2,1H3,(H,14,17)
InChIKeyCYXHGOYLEZFKSU-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.49
Rot. Bonds4

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

3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 55009373) has the molecular formula C9H13F3N4S and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID55009373
Molecular FormulaC9H13F3N4S
Molecular Weight266.29 g/mol
Exact Mass266.08
IUPAC Name3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N(CC(F)(F)F)C2CC2)n[nH]c1=S
InChIInChI=1S/C9H13F3N4S/c1-2-15-7(13-14-8(15)17)16(6-3-4-6)5-9(10,11)12/h6H,2-5H2,1H3,(H,14,17)
InChIKeyCYXHGOYLEZFKSU-UHFFFAOYSA-N
XLogP2.49
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
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-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 55009373) is 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(N(CC(F)(F)F)C2CC2)n[nH]c1=S.
What is the InChIKey of 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CYXHGOYLEZFKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4S/c1-2-15-7(13-14-8(15)17)16(6-3-4-6)5-9(10,11)12/h6H,2-5H2,1H3,(H,14,17).
What are the key properties of 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 266.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55009373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).