butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate

C14H14ClF3N4S — CID 13476696

IUPACbutyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate
SMILESCCCCS/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1cncn1
InChIInChI=1S/C14H14ClF3N4S/c1-2-3-6-23-13(22-9-19-8-20-22)21-12-5-4-10(15)7-11(12)14(16,17)18/h4-5,7-9H,2-3,6H2,1H3/b21-13-
InChIKeySTUWFTYBYULBRS-BKUYFWCQSA-N
MW362.81 g/mol
LogP5.02
Rot. Bonds4

About butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate

butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate (PubChem CID 13476696) has the molecular formula C14H14ClF3N4S and a molecular weight of 362.81 g/mol. Its IUPAC name is butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate.

Molecular Properties

Compound Namebutyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate
PubChem CID13476696
Molecular FormulaC14H14ClF3N4S
Molecular Weight362.81 g/mol
Exact Mass362.06
IUPAC Namebutyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate
SMILESCCCCS/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1cncn1
InChIInChI=1S/C14H14ClF3N4S/c1-2-3-6-23-13(22-9-19-8-20-22)21-12-5-4-10(15)7-11(12)14(16,17)18/h4-5,7-9H,2-3,6H2,1H3/b21-13-
InChIKeySTUWFTYBYULBRS-BKUYFWCQSA-N
XLogP5.02
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.81
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-ethoxy-1-imidazol-1-ylethanimine
CID 14327498
N-[4-chloro-2-(trifluoromethyl)phenyl]but-3-en-2-imine
CID 123516853
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine;1,3-dichloro-5-methylbenzene
CID 91128996
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-phenylethanimine
CID 45050983
N-(2,5-dichlorophenyl)-N,N'-dimethyl-1,2,4-triazole-1-carboximidamide
CID 70629079
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine
CID 62379615
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 151096062
N-butyl-6-[4-chloro-2-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109340173
3-N-butyl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109102080

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate?
The IUPAC name of butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate (CID 13476696) is butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate.
What is the SMILES notation for butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate?
The canonical SMILES for butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate is CCCCS/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1cncn1.
What is the InChIKey of butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate?
The InChIKey is STUWFTYBYULBRS-BKUYFWCQSA-N. The full InChI is InChI=1S/C14H14ClF3N4S/c1-2-3-6-23-13(22-9-19-8-20-22)21-12-5-4-10(15)7-11(12)14(16,17)18/h4-5,7-9H,2-3,6H2,1H3/b21-13-.
What are the key properties of butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate?
butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate has a molecular weight of 362.81 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboximidothioate is sourced from PubChem (CID 13476696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).