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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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).