N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide

C12H12F3N5O2S — CID 36579974

IUPACN-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H12F3N5O2S/c13-12(14,15)10-18-11(20-19-10)17-8(21)2-1-4-16-9(22)7-3-5-23-6-7/h3,5-6H,1-2,4H2,(H,16,22)(H2,17,18,19,20,21)
InChIKeyZKBGTYYRHRTZEN-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.03
Rot. Bonds6

About N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide

N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide (PubChem CID 36579974) has the molecular formula C12H12F3N5O2S and a molecular weight of 347.32 g/mol. Its IUPAC name is N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide
PubChem CID36579974
Molecular FormulaC12H12F3N5O2S
Molecular Weight347.32 g/mol
Exact Mass347.07
IUPAC NameN-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H12F3N5O2S/c13-12(14,15)10-18-11(20-19-10)17-8(21)2-1-4-16-9(22)7-3-5-23-6-7/h3,5-6H,1-2,4H2,(H,16,22)(H2,17,18,19,20,21)
InChIKeyZKBGTYYRHRTZEN-UHFFFAOYSA-N
XLogP2.03
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,6-difluoroanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191676
N-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 30276571
N-[4-(2,6-dimethylanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 51191802
N-[4-(4-acetamidoanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 17497888
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[4-oxo-4-[2-pyrazol-1-yl-5-(trifluoromethyl)anilino]butyl]thiophene-3-carboxamide
CID 26725781
N-[4-[(4-fluorophenyl)methylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 27256783
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 30275509
N-[4-[3-(difluoromethyl)-4-methylsulfonylanilino]-4-oxobutyl]thiophene-3-carboxamide
CID 75400886
N-[4-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 43029756
N-[3-(2,6-difluoroanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 78802763

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide (CID 36579974) is N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide?
The InChIKey is ZKBGTYYRHRTZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O2S/c13-12(14,15)10-18-11(20-19-10)17-8(21)2-1-4-16-9(22)7-3-5-23-6-7/h3,5-6H,1-2,4H2,(H,16,22)(H2,17,18,19,20,21).
What are the key properties of N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide?
N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide has a molecular weight of 347.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]butyl]thiophene-3-carboxamide is sourced from PubChem (CID 36579974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).