4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide

C10H16F2N4OS — CID 119047120

IUPAC4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCSc1nnc(C(F)F)n1C
InChIInChI=1S/C10H16F2N4OS/c1-15(2)7(17)5-4-6-18-10-14-13-9(8(11)12)16(10)3/h8H,4-6H2,1-3H3
InChIKeyWGEKAFFFSMCHAV-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.71
Rot. Bonds6

About 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide

4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide (PubChem CID 119047120) has the molecular formula C10H16F2N4OS and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide
PubChem CID119047120
Molecular FormulaC10H16F2N4OS
Molecular Weight278.33 g/mol
Exact Mass278.10
IUPAC Name4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCSc1nnc(C(F)F)n1C
InChIInChI=1S/C10H16F2N4OS/c1-15(2)7(17)5-4-6-18-10-14-13-9(8(11)12)16(10)3/h8H,4-6H2,1-3H3
InChIKeyWGEKAFFFSMCHAV-UHFFFAOYSA-N
XLogP1.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide (CID 119047120) is 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide is CN(C)C(=O)CCCSc1nnc(C(F)F)n1C.
What is the InChIKey of 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide?
The InChIKey is WGEKAFFFSMCHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N4OS/c1-15(2)7(17)5-4-6-18-10-14-13-9(8(11)12)16(10)3/h8H,4-6H2,1-3H3.
What are the key properties of 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide?
4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide has a molecular weight of 278.33 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide is sourced from PubChem (CID 119047120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).