(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

C23H25N5O3S — CID 40810099

About (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 40810099) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
• PubChem CID: 40810099
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
• SMILES: C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C23H25N5O3S/c1-16(21(29)26-11-13-27(14-12-26)22(30)19-8-5-15-31-19)32-23-25-24-20(17-9-10-17)28(23)18-6-3-2-4-7-18/h2-8,15-17H,9-14H2,1H3/t16-/m1/s1
• InChIKey: UWZFRZIFKQPVQZ-MRXNPFEDSA-N
• XLogP: 3.20
• TPSA: 84.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?

The IUPAC name of (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (CID 40810099) is (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)N1CCN(C(=O)c2ccco2)CC1.

What is the InChIKey of (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?

The InChIKey is UWZFRZIFKQPVQZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-16(21(29)26-11-13-27(14-12-26)22(30)19-8-5-15-31-19)32-23-25-24-20(17-9-10-17)28(23)18-6-3-2-4-7-18/h2-8,15-17H,9-14H2,1H3/t16-/m1/s1.

What are the key properties of (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?

(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 451.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 40810099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).