4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione

C12H10F3N3OS — CID 116628946

IUPAC4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)Oc1ccc(-c2n[nH]c(=S)n2C2CC2)cc1
InChIInChI=1S/C12H10F3N3OS/c13-12(14,15)19-9-5-1-7(2-6-9)10-16-17-11(20)18(10)8-3-4-8/h1-2,5-6,8H,3-4H2,(H,17,20)
InChIKeyPCPHDTDAKUBIQU-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.84
Rot. Bonds3

About 4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 116628946) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID116628946
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)Oc1ccc(-c2n[nH]c(=S)n2C2CC2)cc1
InChIInChI=1S/C12H10F3N3OS/c13-12(14,15)19-9-5-1-7(2-6-9)10-16-17-11(20)18(10)8-3-4-8/h1-2,5-6,8H,3-4H2,(H,17,20)
InChIKeyPCPHDTDAKUBIQU-UHFFFAOYSA-N
XLogP3.84
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.84
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

4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 2744926
4-cyclobutyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62416358
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113396837
3-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 115390376
5-[1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-1H-pyridin-2-one
CID 141223187
5-[1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyridin-2-amine
CID 141223183
ethyl 3-cyclopropyl-5-pyrimidin-5-yl-2-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxylate
CID 67133071
4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 4774941
4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63922199
4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 115390486
3-(3-bromophenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 807769

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (CID 116628946) is 4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)Oc1ccc(-c2n[nH]c(=S)n2C2CC2)cc1.
What is the InChIKey of 4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PCPHDTDAKUBIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c13-12(14,15)19-9-5-1-7(2-6-9)10-16-17-11(20)18(10)8-3-4-8/h1-2,5-6,8H,3-4H2,(H,17,20).
What are the key properties of 4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 301.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 116628946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).