4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione

C8H10F3N3OS — CID 103208793

IUPAC4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)COCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C8H10F3N3OS/c9-8(10,11)4-15-3-6-12-13-7(16)14(6)5-1-2-5/h5H,1-4H2,(H,13,16)
InChIKeyPNGWEGLWJDEPEP-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.35
Rot. Bonds4

About 4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 103208793) has the molecular formula C8H10F3N3OS and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID103208793
Molecular FormulaC8H10F3N3OS
Molecular Weight253.25 g/mol
Exact Mass253.05
IUPAC Name4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)COCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C8H10F3N3OS/c9-8(10,11)4-15-3-6-12-13-7(16)14(6)5-1-2-5/h5H,1-4H2,(H,13,16)
InChIKeyPNGWEGLWJDEPEP-UHFFFAOYSA-N
XLogP2.35
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-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-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828270
3-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63828625
4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208779
4-propyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208782
4-(2-methoxyethyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208784
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
4-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208790
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208791

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione (CID 103208793) is 4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)COCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PNGWEGLWJDEPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3OS/c9-8(10,11)4-15-3-6-12-13-7(16)14(6)5-1-2-5/h5H,1-4H2,(H,13,16).
What are the key properties of 4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 253.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103208793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).