N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide

C12H12F3N5O2S — CID 47091870

IUPACN-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide
SMILESNC(=O)NC(=O)CCCSc1nnc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C12H12F3N5O2S/c13-12(14,15)7-3-4-8-18-19-11(20(8)6-7)23-5-1-2-9(21)17-10(16)22/h3-4,6H,1-2,5H2,(H3,16,17,21,22)
InChIKeyCNWXTWQYHIELCU-UHFFFAOYSA-N
MW347.32 g/mol
LogP1.82
Rot. Bonds5

About N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide

N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide (PubChem CID 47091870) has the molecular formula C12H12F3N5O2S and a molecular weight of 347.32 g/mol. Its IUPAC name is N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide
PubChem CID47091870
Molecular FormulaC12H12F3N5O2S
Molecular Weight347.32 g/mol
Exact Mass347.07
IUPAC NameN-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide
SMILESNC(=O)NC(=O)CCCSc1nnc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C12H12F3N5O2S/c13-12(14,15)7-3-4-8-18-19-11(20(8)6-7)23-5-1-2-9(21)17-10(16)22/h3-4,6H,1-2,5H2,(H3,16,17,21,22)
InChIKeyCNWXTWQYHIELCU-UHFFFAOYSA-N
XLogP1.82
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 44773888
N-(1-cyclopropylethyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 51335070
N-(2-iodophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31610582
N-(2-chlorophenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31609768
N-(5-methyl-1,2-oxazol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31611068
2-methyl-1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-2-ol
CID 110932451
N-(4-methyl-3-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31613122
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31613124
1-[2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 31612921
N-[2-(4-ethoxyphenoxy)ethyl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31613632
1-naphthalen-2-yl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
CID 31610753
1-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
CID 38842543

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide?
The IUPAC name of N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide (CID 47091870) is N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide is NC(=O)NC(=O)CCCSc1nnc2ccc(C(F)(F)F)cn12.
What is the InChIKey of N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide?
The InChIKey is CNWXTWQYHIELCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O2S/c13-12(14,15)7-3-4-8-18-19-11(20(8)6-7)23-5-1-2-9(21)17-10(16)22/h3-4,6H,1-2,5H2,(H3,16,17,21,22).
What are the key properties of N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide?
N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide has a molecular weight of 347.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-4-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 47091870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).