2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide

C12H11F4N5OS — CID 15240398

IUPAC2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide
SMILESCCn1c(C(F)(F)F)nn(-c2cc(N)c(C(N)=S)cc2F)c1=O
InChIInChI=1S/C12H11F4N5OS/c1-2-20-10(12(14,15)16)19-21(11(20)22)8-4-7(17)5(9(18)23)3-6(8)13/h3-4H,2,17H2,1H3,(H2,18,23)
InChIKeySGVPEFCAWGFVPR-UHFFFAOYSA-N
MW349.31 g/mol
LogP1.43
Rot. Bonds3

About 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide

2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide (PubChem CID 15240398) has the molecular formula C12H11F4N5OS and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide
PubChem CID15240398
Molecular FormulaC12H11F4N5OS
Molecular Weight349.31 g/mol
Exact Mass349.06
IUPAC Name2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide
SMILESCCn1c(C(F)(F)F)nn(-c2cc(N)c(C(N)=S)cc2F)c1=O
InChIInChI=1S/C12H11F4N5OS/c1-2-20-10(12(14,15)16)19-21(11(20)22)8-4-7(17)5(9(18)23)3-6(8)13/h3-4H,2,17H2,1H3,(H2,18,23)
InChIKeySGVPEFCAWGFVPR-UHFFFAOYSA-N
XLogP1.43
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide (CID 15240398) is 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide is CCn1c(C(F)(F)F)nn(-c2cc(N)c(C(N)=S)cc2F)c1=O.
What is the InChIKey of 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide?
The InChIKey is SGVPEFCAWGFVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N5OS/c1-2-20-10(12(14,15)16)19-21(11(20)22)8-4-7(17)5(9(18)23)3-6(8)13/h3-4H,2,17H2,1H3,(H2,18,23).
What are the key properties of 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide?
2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide has a molecular weight of 349.31 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 15240398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).