2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C28H38N4O3Si — CID 123260398

IUPAC2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESCc1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C28H38N4O3Si/c1-20-30-28(32(31-20)19-35-15-16-36(2,3)4)25-13-14-26(29-18-25)24-11-9-23(10-12-24)22-7-5-21(6-8-22)17-27(33)34/h9-14,18,21-22H,5-8,15-17,19H2,1-4H3,(H,33,34)
InChIKeyMXTRDFBKOROTER-UHFFFAOYSA-N
MW506.72 g/mol
LogP6.38
Rot. Bonds10

About 2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 123260398) has the molecular formula C28H38N4O3Si and a molecular weight of 506.72 g/mol. Its IUPAC name is 2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID123260398
Molecular FormulaC28H38N4O3Si
Molecular Weight506.72 g/mol
Exact Mass506.27
IUPAC Name2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESCc1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C28H38N4O3Si/c1-20-30-28(32(31-20)19-35-15-16-36(2,3)4)25-13-14-26(29-18-25)24-11-9-23(10-12-24)22-7-5-21(6-8-22)17-27(33)34/h9-14,18,21-22H,5-8,15-17,19H2,1-4H3,(H,33,34)
InChIKeyMXTRDFBKOROTER-UHFFFAOYSA-N
XLogP6.38
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 123260398) is 2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is Cc1nc(-c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)nc2)n(COCC[Si](C)(C)C)n1.
What is the InChIKey of 2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is MXTRDFBKOROTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3Si/c1-20-30-28(32(31-20)19-35-15-16-36(2,3)4)25-13-14-26(29-18-25)24-11-9-23(10-12-24)22-7-5-21(6-8-22)17-27(33)34/h9-14,18,21-22H,5-8,15-17,19H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 506.72 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[5-methyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 123260398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).