2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C28H30N4O2S — CID 4586837

IUPAC2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1cccc(-n2c(COc3ccc(C(C)(C)C)cc3)nnc2SCC(=O)Nc2ccccc2)c1
InChIInChI=1S/C28H30N4O2S/c1-20-9-8-12-23(17-20)32-25(18-34-24-15-13-21(14-16-24)28(2,3)4)30-31-27(32)35-19-26(33)29-22-10-6-5-7-11-22/h5-17H,18-19H2,1-4H3,(H,29,33)
InChIKeyGLGBDEYZOWTMGE-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.18
Rot. Bonds8

About 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 4586837) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID4586837
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1cccc(-n2c(COc3ccc(C(C)(C)C)cc3)nnc2SCC(=O)Nc2ccccc2)c1
InChIInChI=1S/C28H30N4O2S/c1-20-9-8-12-23(17-20)32-25(18-34-24-15-13-21(14-16-24)28(2,3)4)30-31-27(32)35-19-26(33)29-22-10-6-5-7-11-22/h5-17H,18-19H2,1-4H3,(H,29,33)
InChIKeyGLGBDEYZOWTMGE-UHFFFAOYSA-N
XLogP6.18
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 4586837) is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1cccc(-n2c(COc3ccc(C(C)(C)C)cc3)nnc2SCC(=O)Nc2ccccc2)c1.
What is the InChIKey of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is GLGBDEYZOWTMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-20-9-8-12-23(17-20)32-25(18-34-24-15-13-21(14-16-24)28(2,3)4)30-31-27(32)35-19-26(33)29-22-10-6-5-7-11-22/h5-17H,18-19H2,1-4H3,(H,29,33).
What are the key properties of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 486.64 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 4586837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).