4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione

C10H16F3N3OS — CID 103208798

IUPAC4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(CCOCC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C10H16F3N3OS/c1-7(2)5-16-8(14-15-9(16)18)3-4-17-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,15,18)
InChIKeyNROSTRAVIPFYNK-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.72
Rot. Bonds6

About 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione

4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 103208798) has the molecular formula C10H16F3N3OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID103208798
Molecular FormulaC10H16F3N3OS
Molecular Weight283.32 g/mol
Exact Mass283.10
IUPAC Name4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(CCOCC(F)(F)F)n[nH]c1=S
InChIInChI=1S/C10H16F3N3OS/c1-7(2)5-16-8(14-15-9(16)18)3-4-17-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,15,18)
InChIKeyNROSTRAVIPFYNK-UHFFFAOYSA-N
XLogP2.72
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 55259920
3-propan-2-yl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 63227093
3-propyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827907
3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827908
3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828625
3-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 103208778
4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208780
3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione
CID 103208781
4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208782
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783
4-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208785
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 103208789

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione (CID 103208798) is 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(CCOCC(F)(F)F)n[nH]c1=S.
What is the InChIKey of 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NROSTRAVIPFYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3OS/c1-7(2)5-16-8(14-15-9(16)18)3-4-17-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,15,18).
What are the key properties of 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione?
4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 283.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103208798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).