4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione

C12H11ClF3N3S — CID 22752099

IUPAC4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H11ClF3N3S/c1-2-3-10-17-18-11(20)19(10)9-6-7(12(14,15)16)4-5-8(9)13/h4-6H,2-3H2,1H3,(H,18,20)
InChIKeyHTCVBOQIOQWIIG-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.55
Rot. Bonds3

About 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione

4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 22752099) has the molecular formula C12H11ClF3N3S and a molecular weight of 321.76 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID22752099
Molecular FormulaC12H11ClF3N3S
Molecular Weight321.76 g/mol
Exact Mass321.03
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H11ClF3N3S/c1-2-3-10-17-18-11(20)19(10)9-6-7(12(14,15)16)4-5-8(9)13/h4-6H,2-3H2,1H3,(H,18,20)
InChIKeyHTCVBOQIOQWIIG-UHFFFAOYSA-N
XLogP4.55
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-chlorophenyl)-4-phenyl-
CID 726096
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 1828691
5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 1778809
4-(2-chlorophenyl)-3-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole-5-thione
CID 6546218
5-benzyl-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 853297
4,5-Bis(4-chlorophenyl)-4h-1,2,4-triazole-3-thiol
CID 789064
5-(4-Chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazole-3-thiol
CID 764328
5-(3-Chlorophenyl)-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 676236
4-(4-chlorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951890
5-(4-Chlorophenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 736518
3-(4-chlorophenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 6502091
3-(3-chlorophenyl)-4-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-thione
CID 51032090

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione (CID 22752099) is 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HTCVBOQIOQWIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3S/c1-2-3-10-17-18-11(20)19(10)9-6-7(12(14,15)16)4-5-8(9)13/h4-6H,2-3H2,1H3,(H,18,20).
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 321.76 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 22752099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).