methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate

C22H26N4O3 — CID 118030525

IUPACmethyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate
SMILESCCCc1nc(-c2ccc(-c3ccc(OCC(C)(C)C(=O)OC)nc3)cc2)n[nH]1
InChIInChI=1S/C22H26N4O3/c1-5-6-18-24-20(26-25-18)16-9-7-15(8-10-16)17-11-12-19(23-13-17)29-14-22(2,3)21(27)28-4/h7-13H,5-6,14H2,1-4H3,(H,24,25,26)
InChIKeyTUTLKGRWOKKGGJ-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.06
Rot. Bonds8

About methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate

methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 118030525) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID118030525
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Namemethyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate
SMILESCCCc1nc(-c2ccc(-c3ccc(OCC(C)(C)C(=O)OC)nc3)cc2)n[nH]1
InChIInChI=1S/C22H26N4O3/c1-5-6-18-24-20(26-25-18)16-9-7-15(8-10-16)17-11-12-19(23-13-17)29-14-22(2,3)21(27)28-4/h7-13H,5-6,14H2,1-4H3,(H,24,25,26)
InChIKeyTUTLKGRWOKKGGJ-UHFFFAOYSA-N
XLogP4.06
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate (CID 118030525) is methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate is CCCc1nc(-c2ccc(-c3ccc(OCC(C)(C)C(=O)OC)nc3)cc2)n[nH]1.
What is the InChIKey of methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is TUTLKGRWOKKGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-5-6-18-24-20(26-25-18)16-9-7-15(8-10-16)17-11-12-19(23-13-17)29-14-22(2,3)21(27)28-4/h7-13H,5-6,14H2,1-4H3,(H,24,25,26).
What are the key properties of methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate?
methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 394.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[[5-[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 118030525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).