methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C29H41FN4O5S — CID 138690902

About methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 138690902) has the molecular formula C29H41FN4O5S and a molecular weight of 576.74 g/mol. Its IUPAC name is methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• PubChem CID: 138690902
• Molecular Formula: C29H41FN4O5S
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.28
• IUPAC Name: methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OC(C)C)n(COCCS(C)(C)C)n3)c(F)c2)cn1
• InChI: InChI=1S/C29H41FN4O5S/c1-19(2)39-28-32-26(33-34(28)18-37-12-13-40(7,8)9)22-11-10-21(15-24(22)30)23-16-31-25(14-20(23)3)38-17-29(4,5)27(35)36-6/h10-11,14-16,19H,12-13,17-18H2,1-9H3
• InChIKey: SSCIZYKNSYQMRQ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 97.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 138690902) is methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OC(C)C)n(COCCS(C)(C)C)n3)c(F)c2)cn1.

What is the InChIKey of methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

The InChIKey is SSCIZYKNSYQMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN4O5S/c1-19(2)39-28-32-26(33-34(28)18-37-12-13-40(7,8)9)22-11-10-21(15-24(22)30)23-16-31-25(14-20(23)3)38-17-29(4,5)27(35)36-6/h10-11,14-16,19H,12-13,17-18H2,1-9H3.

What are the key properties of methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?

methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 576.74 g/mol, XLogP of 5.49, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[3-fluoro-4-[5-propan-2-yloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 138690902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).