1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

C57H64N12O7S3 — CID 144500044

About 1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide

1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 144500044) has the molecular formula C57H64N12O7S3 and a molecular weight of 1125.42 g/mol. Its IUPAC name is 1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
• PubChem CID: 144500044
• Molecular Formula: C57H64N12O7S3
• Molecular Weight: 1125.42 g/mol
• Exact Mass: 1124.42
• IUPAC Name: 1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
• SMILES: CC.CC.CC(=O)n1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccco1.CCn1c(SC(C)C(=O)Nc2ccccc2)nnc1-c1ccco1.CCn1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccco1
• InChI: InChI=1S/C18H16N4O3S.C18H18N4O2S.C17H18N4O2S.2C2H6/c1-12(23)22-15(14-8-5-11-25-14)20-21-17(22)26-18(9-10-18)16(24)19-13-6-3-2-4-7-13;1-2-22-15(14-9-6-12-24-14)20-21-17(22)25-18(10-11-18)16(23)19-13-7-4-3-5-8-13;1-3-21-15(14-10-7-11-23-14)19-20-17(21)24-12(2)16(22)18-13-8-5-4-6-9-13;2*1-2/h2-8,11H,9-10H2,1H3,(H,19,24);3-9,12H,2,10-11H2,1H3,(H,19,23);4-12H,3H2,1-2H3,(H,18,22);2*1-2H3
• InChIKey: GGVGFTHKTVOZDO-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 235.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.42
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?

The IUPAC name of 1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide (CID 144500044) is 1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide.

What is the SMILES notation for 1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?

The canonical SMILES for 1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is CC.CC.CC(=O)n1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccco1.CCn1c(SC(C)C(=O)Nc2ccccc2)nnc1-c1ccco1.CCn1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccco1.

What is the InChIKey of 1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?

The InChIKey is GGVGFTHKTVOZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S.C18H18N4O2S.C17H18N4O2S.2C2H6/c1-12(23)22-15(14-8-5-11-25-14)20-21-17(22)26-18(9-10-18)16(24)19-13-6-3-2-4-7-13;1-2-22-15(14-9-6-12-24-14)20-21-17(22)25-18(10-11-18)16(23)19-13-7-4-3-5-8-13;1-3-21-15(14-10-7-11-23-14)19-20-17(21)24-12(2)16(22)18-13-8-5-4-6-9-13;2*1-2/h2-8,11H,9-10H2,1H3,(H,19,24);3-9,12H,2,10-11H2,1H3,(H,19,23);4-12H,3H2,1-2H3,(H,18,22);2*1-2H3.

What are the key properties of 1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide?

1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 1125.42 g/mol, XLogP of 13.01, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-acetyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;ethane;1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 144500044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).