methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate

C23H22F2N6O3S — CID 10413643

About methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate

methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate (PubChem CID 10413643) has the molecular formula C23H22F2N6O3S and a molecular weight of 500.53 g/mol. Its IUPAC name is methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate
• PubChem CID: 10413643
• Molecular Formula: C23H22F2N6O3S
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.14
• IUPAC Name: methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(-n2cnn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=S)cc1
• InChI: InChI=1S/C23H22F2N6O3S/c1-15(23(33,11-29-13-26-12-27-29)19-8-5-17(24)10-20(19)25)31-22(35)30(14-28-31)18-6-3-16(4-7-18)9-21(32)34-2/h3-8,10,12-15,33H,9,11H2,1-2H3/t15-,23-/m1/s1
• InChIKey: UPBBRMVXTURBCE-IQMFZBJNSA-N
• XLogP: 3.14
• TPSA: 99.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate (CID 10413643) is methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate is COC(=O)Cc1ccc(-n2cnn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c2=S)cc1.

What is the InChIKey of methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate?

The InChIKey is UPBBRMVXTURBCE-IQMFZBJNSA-N. The full InChI is InChI=1S/C23H22F2N6O3S/c1-15(23(33,11-29-13-26-12-27-29)19-8-5-17(24)10-20(19)25)31-22(35)30(14-28-31)18-6-3-16(4-7-18)9-21(32)34-2/h3-8,10,12-15,33H,9,11H2,1-2H3/t15-,23-/m1/s1.

What are the key properties of methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate?

methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate has a molecular weight of 500.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-sulfanylidene-1,2,4-triazol-4-yl]phenyl]acetate is sourced from PubChem (CID 10413643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).