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

C10H15F3N4S — CID 55008634

IUPAC3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N(CC(F)(F)F)C2CC2)n[nH]c1=S
InChIInChI=1S/C10H15F3N4S/c1-6(2)17-8(14-15-9(17)18)16(7-3-4-7)5-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,15,18)
InChIKeyKZAZVXZAIKQUIN-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.05
Rot. Bonds4

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

3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 55008634) has the molecular formula C10H15F3N4S and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID55008634
Molecular FormulaC10H15F3N4S
Molecular Weight280.32 g/mol
Exact Mass280.10
IUPAC Name3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N(CC(F)(F)F)C2CC2)n[nH]c1=S
InChIInChI=1S/C10H15F3N4S/c1-6(2)17-8(14-15-9(17)18)16(7-3-4-7)5-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,15,18)
InChIKeyKZAZVXZAIKQUIN-UHFFFAOYSA-N
XLogP3.05
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.05
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-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 55008634) is 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(N(CC(F)(F)F)C2CC2)n[nH]c1=S.
What is the InChIKey of 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is KZAZVXZAIKQUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4S/c1-6(2)17-8(14-15-9(17)18)16(7-3-4-7)5-10(11,12)13/h6-7H,3-5H2,1-2H3,(H,15,18).
What are the key properties of 3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 280.32 g/mol, XLogP of 3.05, 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-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55008634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).