3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C19H20F3N5O2S — CID 3461295

IUPAC3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(C(C)n3nc(C(F)(F)F)cc3C3CC3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C19H20F3N5O2S/c1-10(27-14(11-4-5-11)9-16(25-27)19(20,21)22)17-23-24-18(30)26(17)13-7-6-12(28-2)8-15(13)29-3/h6-11H,4-5H2,1-3H3,(H,24,30)
InChIKeyRZFONRQNNHHUPH-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.65
Rot. Bonds6

About 3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione

3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3461295) has the molecular formula C19H20F3N5O2S and a molecular weight of 439.46 g/mol. Its IUPAC name is 3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3461295
Molecular FormulaC19H20F3N5O2S
Molecular Weight439.46 g/mol
Exact Mass439.13
IUPAC Name3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(C(C)n3nc(C(F)(F)F)cc3C3CC3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C19H20F3N5O2S/c1-10(27-14(11-4-5-11)9-16(25-27)19(20,21)22)17-23-24-18(30)26(17)13-7-6-12(28-2)8-15(13)29-3/h6-11H,4-5H2,1-3H3,(H,24,30)
InChIKeyRZFONRQNNHHUPH-UHFFFAOYSA-N
XLogP4.65
TPSA69.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 3461295) is 3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(C(C)n3nc(C(F)(F)F)cc3C3CC3)n[nH]c2=S)c(OC)c1.
What is the InChIKey of 3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RZFONRQNNHHUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2S/c1-10(27-14(11-4-5-11)9-16(25-27)19(20,21)22)17-23-24-18(30)26(17)13-7-6-12(28-2)8-15(13)29-3/h6-11H,4-5H2,1-3H3,(H,24,30).
What are the key properties of 3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 439.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3461295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).