5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide

C28H31FN4O3Si — CID 69001796

IUPAC5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(OCn1nc(-c2cccc(-c3ccccc3OCc3ccc(F)cc3)c2)nc1C(N)=O)[Si](C)(C)C
InChIInChI=1S/C28H31FN4O3Si/c1-19(37(2,3)4)36-18-33-28(26(30)34)31-27(32-33)22-9-7-8-21(16-22)24-10-5-6-11-25(24)35-17-20-12-14-23(29)15-13-20/h5-16,19H,17-18H2,1-4H3,(H2,30,34)
InChIKeyRSZVHRBNFBJOJC-UHFFFAOYSA-N
MW518.67 g/mol
LogP5.67
Rot. Bonds10

About 5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide

5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 69001796) has the molecular formula C28H31FN4O3Si and a molecular weight of 518.67 g/mol. Its IUPAC name is 5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide
PubChem CID69001796
Molecular FormulaC28H31FN4O3Si
Molecular Weight518.67 g/mol
Exact Mass518.21
IUPAC Name5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(OCn1nc(-c2cccc(-c3ccccc3OCc3ccc(F)cc3)c2)nc1C(N)=O)[Si](C)(C)C
InChIInChI=1S/C28H31FN4O3Si/c1-19(37(2,3)4)36-18-33-28(26(30)34)31-27(32-33)22-9-7-8-21(16-22)24-10-5-6-11-25(24)35-17-20-12-14-23(29)15-13-20/h5-16,19H,17-18H2,1-4H3,(H2,30,34)
InChIKeyRSZVHRBNFBJOJC-UHFFFAOYSA-N
XLogP5.67
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide (CID 69001796) is 5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide is CC(OCn1nc(-c2cccc(-c3ccccc3OCc3ccc(F)cc3)c2)nc1C(N)=O)[Si](C)(C)C.
What is the InChIKey of 5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is RSZVHRBNFBJOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3Si/c1-19(37(2,3)4)36-18-33-28(26(30)34)31-27(32-33)22-9-7-8-21(16-22)24-10-5-6-11-25(24)35-17-20-12-14-23(29)15-13-20/h5-16,19H,17-18H2,1-4H3,(H2,30,34).
What are the key properties of 5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide?
5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 518.67 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(4-fluorophenyl)methoxy]phenyl]phenyl]-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 69001796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).