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

C31H36N4O2S — CID 34883025

IUPAC2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1ccc(-n2c(COc3ccc(C(C)(C)C)cc3)nnc2SCC(=O)N(c2ccccc2)C(C)C)cc1
InChIInChI=1S/C31H36N4O2S/c1-22(2)34(25-10-8-7-9-11-25)29(36)21-38-30-33-32-28(35(30)26-16-12-23(3)13-17-26)20-37-27-18-14-24(15-19-27)31(4,5)6/h7-19,22H,20-21H2,1-6H3
InChIKeyPLOYBYYVPWRXMR-UHFFFAOYSA-N
MW528.72 g/mol
LogP6.99
Rot. Bonds9

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

2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 34883025) has the molecular formula C31H36N4O2S and a molecular weight of 528.72 g/mol. Its IUPAC name is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID34883025
Molecular FormulaC31H36N4O2S
Molecular Weight528.72 g/mol
Exact Mass528.26
IUPAC Name2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCc1ccc(-n2c(COc3ccc(C(C)(C)C)cc3)nnc2SCC(=O)N(c2ccccc2)C(C)C)cc1
InChIInChI=1S/C31H36N4O2S/c1-22(2)34(25-10-8-7-9-11-25)29(36)21-38-30-33-32-28(35(30)26-16-12-23(3)13-17-26)20-37-27-18-14-24(15-19-27)31(4,5)6/h7-19,22H,20-21H2,1-6H3
InChIKeyPLOYBYYVPWRXMR-UHFFFAOYSA-N
XLogP6.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 5113980
2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 3711529
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone;hydrobromide
CID 44789026
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
2-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone;hydrobromide
CID 44789028
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 45135318
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156322
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 3397453
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2368284
2-[[4-(4-tert-butylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone
CID 3857302
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2345569

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (CID 34883025) is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is Cc1ccc(-n2c(COc3ccc(C(C)(C)C)cc3)nnc2SCC(=O)N(c2ccccc2)C(C)C)cc1.
What is the InChIKey of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is PLOYBYYVPWRXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2S/c1-22(2)34(25-10-8-7-9-11-25)29(36)21-38-30-33-32-28(35(30)26-16-12-23(3)13-17-26)20-37-27-18-14-24(15-19-27)31(4,5)6/h7-19,22H,20-21H2,1-6H3.
What are the key properties of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 528.72 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 34883025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).