5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide

C7H9F3N4OS — CID 106432366

IUPAC5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCSC(F)(F)F)n[nH]1
InChIInChI=1S/C7H9F3N4OS/c1-4-12-5(14-13-4)6(15)11-2-3-16-7(8,9)10/h2-3H2,1H3,(H,11,15)(H,12,13,14)
InChIKeyBJAUPXOJQIPGNI-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.10
Rot. Bonds4

About 5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide

5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 106432366) has the molecular formula C7H9F3N4OS and a molecular weight of 254.24 g/mol. Its IUPAC name is 5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID106432366
Molecular FormulaC7H9F3N4OS
Molecular Weight254.24 g/mol
Exact Mass254.04
IUPAC Name5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCSC(F)(F)F)n[nH]1
InChIInChI=1S/C7H9F3N4OS/c1-4-12-5(14-13-4)6(15)11-2-3-16-7(8,9)10/h2-3H2,1H3,(H,11,15)(H,12,13,14)
InChIKeyBJAUPXOJQIPGNI-UHFFFAOYSA-N
XLogP1.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide (CID 106432366) is 5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCCSC(F)(F)F)n[nH]1.
What is the InChIKey of 5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is BJAUPXOJQIPGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4OS/c1-4-12-5(14-13-4)6(15)11-2-3-16-7(8,9)10/h2-3H2,1H3,(H,11,15)(H,12,13,14).
What are the key properties of 5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 254.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 106432366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).