5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide

C12H14F2N4O2S — CID 64518395

IUPAC5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)c1ccc(CSC(F)F)o1
InChIInChI=1S/C12H14F2N4O2S/c13-12(14)21-6-8-3-4-9(20-8)11(19)15-5-1-2-10-16-7-17-18-10/h3-4,7,12H,1-2,5-6H2,(H,15,19)(H,16,17,18)
InChIKeyHLYHZHZTEIHNCG-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.22
Rot. Bonds8

About 5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide

5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide (PubChem CID 64518395) has the molecular formula C12H14F2N4O2S and a molecular weight of 316.33 g/mol. Its IUPAC name is 5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide
PubChem CID64518395
Molecular FormulaC12H14F2N4O2S
Molecular Weight316.33 g/mol
Exact Mass316.08
IUPAC Name5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)c1ccc(CSC(F)F)o1
InChIInChI=1S/C12H14F2N4O2S/c13-12(14)21-6-8-3-4-9(20-8)11(19)15-5-1-2-10-16-7-17-18-10/h3-4,7,12H,1-2,5-6H2,(H,15,19)(H,16,17,18)
InChIKeyHLYHZHZTEIHNCG-UHFFFAOYSA-N
XLogP2.22
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide?
The IUPAC name of 5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide (CID 64518395) is 5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide.
What is the SMILES notation for 5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide?
The canonical SMILES for 5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide is O=C(NCCCc1ncn[nH]1)c1ccc(CSC(F)F)o1.
What is the InChIKey of 5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide?
The InChIKey is HLYHZHZTEIHNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2S/c13-12(14)21-6-8-3-4-9(20-8)11(19)15-5-1-2-10-16-7-17-18-10/h3-4,7,12H,1-2,5-6H2,(H,15,19)(H,16,17,18).
What are the key properties of 5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide?
5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide has a molecular weight of 316.33 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 64518395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).