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

C10H17F3N4S — CID 55008834

IUPAC3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(CC(F)(F)F)C(C)C)n[nH]c1=S
InChIInChI=1S/C10H17F3N4S/c1-4-5-16-8(14-15-9(16)18)17(7(2)3)6-10(11,12)13/h7H,4-6H2,1-3H3,(H,15,18)
InChIKeyOHUGVKZULFTJAM-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.13
Rot. Bonds5

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

3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 55008834) has the molecular formula C10H17F3N4S and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID55008834
Molecular FormulaC10H17F3N4S
Molecular Weight282.34 g/mol
Exact Mass282.11
IUPAC Name3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(CC(F)(F)F)C(C)C)n[nH]c1=S
InChIInChI=1S/C10H17F3N4S/c1-4-5-16-8(14-15-9(16)18)17(7(2)3)6-10(11,12)13/h7H,4-6H2,1-3H3,(H,15,18)
InChIKeyOHUGVKZULFTJAM-UHFFFAOYSA-N
XLogP3.13
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.13
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-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione (CID 55008834) is 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N(CC(F)(F)F)C(C)C)n[nH]c1=S.
What is the InChIKey of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OHUGVKZULFTJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4S/c1-4-5-16-8(14-15-9(16)18)17(7(2)3)6-10(11,12)13/h7H,4-6H2,1-3H3,(H,15,18).
What are the key properties of 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 282.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55008834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).