2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen

C71H79F2N13O6S3 — CID 144500037

About 2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen

2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen (PubChem CID 144500037) has the molecular formula C71H79F2N13O6S3 and a molecular weight of 1344.69 g/mol. Its IUPAC name is 2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen
• PubChem CID: 144500037
• Molecular Formula: C71H79F2N13O6S3
• Molecular Weight: 1344.69 g/mol
• Exact Mass: 1343.54
• IUPAC Name: 2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen
• SMILES: CC.CC.CC(Sc1nnc(-c2ccco2)n1C(C)c1ccccc1)C(=O)Nc1ccccc1.CN(C)c1ccc(Cn2c(SCC(=O)Nc3ccccc3)nnc2-c2ccco2)cc1.O=C(CSc1nnc(-c2ccco2)n1C(F)(F)c1ccccc1)Nc1ccccc1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H23N5O2S.C23H22N4O2S.C21H16F2N4O2S.2C2H6.3H2/c1-27(2)19-12-10-17(11-13-19)15-28-22(20-9-6-14-30-20)25-26-23(28)31-16-21(29)24-18-7-4-3-5-8-18;1-16(18-10-5-3-6-11-18)27-21(20-14-9-15-29-20)25-26-23(27)30-17(2)22(28)24-19-12-7-4-8-13-19;22-21(23,15-8-3-1-4-9-15)27-19(17-12-7-13-29-17)25-26-20(27)30-14-18(28)24-16-10-5-2-6-11-16;2*1-2;;;/h3-14H,15-16H2,1-2H3,(H,24,29);3-17H,1-2H3,(H,24,28);1-13H,14H2,(H,24,28);2*1-2H3;3*1H
• InChIKey: OWWVRNLBEGBEAE-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 222.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.69
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen?

The IUPAC name of 2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen (CID 144500037) is 2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen.

What is the SMILES notation for 2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen?

The canonical SMILES for 2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen is CC.CC.CC(Sc1nnc(-c2ccco2)n1C(C)c1ccccc1)C(=O)Nc1ccccc1.CN(C)c1ccc(Cn2c(SCC(=O)Nc3ccccc3)nnc2-c2ccco2)cc1.O=C(CSc1nnc(-c2ccco2)n1C(F)(F)c1ccccc1)Nc1ccccc1.[H][H].[H][H].[H][H].

What is the InChIKey of 2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen?

The InChIKey is OWWVRNLBEGBEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S.C23H22N4O2S.C21H16F2N4O2S.2C2H6.3H2/c1-27(2)19-12-10-17(11-13-19)15-28-22(20-9-6-14-30-20)25-26-23(28)31-16-21(29)24-18-7-4-3-5-8-18;1-16(18-10-5-3-6-11-18)27-21(20-14-9-15-29-20)25-26-23(27)30-17(2)22(28)24-19-12-7-4-8-13-19;22-21(23,15-8-3-1-4-9-15)27-19(17-12-7-13-29-17)25-26-20(27)30-14-18(28)24-16-10-5-2-6-11-16;2*1-2;;;/h3-14H,15-16H2,1-2H3,(H,24,29);3-17H,1-2H3,(H,24,28);1-13H,14H2,(H,24,28);2*1-2H3;3*1H.

What are the key properties of 2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen?

2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen has a molecular weight of 1344.69 g/mol, XLogP of 17.31, 22 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[difluoro(phenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-[[4-(dimethylamino)phenyl]methyl]-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;ethane;2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide;molecular hydrogen is sourced from PubChem (CID 144500037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).