2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide

C24H27N5O2S — CID 29039513

IUPAC2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)Nc2ccccc2C#N)n1C
InChIInChI=1S/C24H27N5O2S/c1-16(31-19-12-10-18(11-13-19)24(2,3)4)22-27-28-23(29(22)5)32-15-21(30)26-20-9-7-6-8-17(20)14-25/h6-13,16H,15H2,1-5H3,(H,26,30)/t16-/m0/s1
InChIKeyWIDBZZGVPKLGQB-INIZCTEOSA-N
MW449.58 g/mol
LogP4.86
Rot. Bonds7

About 2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide

2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide (PubChem CID 29039513) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
PubChem CID29039513
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)Nc2ccccc2C#N)n1C
InChIInChI=1S/C24H27N5O2S/c1-16(31-19-12-10-18(11-13-19)24(2,3)4)22-27-28-23(29(22)5)32-15-21(30)26-20-9-7-6-8-17(20)14-25/h6-13,16H,15H2,1-5H3,(H,26,30)/t16-/m0/s1
InChIKeyWIDBZZGVPKLGQB-INIZCTEOSA-N
XLogP4.86
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 19639427
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 17306793
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17266224
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17379444
N-(3-acetylphenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639440
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19637886
2-[[5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021213
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19639525
N-(3-cyanothiophen-2-yl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640169
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984997
N-(2,3-dichlorophenyl)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51529190
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19639655

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?
The IUPAC name of 2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide (CID 29039513) is 2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?
The canonical SMILES for 2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide is C[C@H](Oc1ccc(C(C)(C)C)cc1)c1nnc(SCC(=O)Nc2ccccc2C#N)n1C.
What is the InChIKey of 2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?
The InChIKey is WIDBZZGVPKLGQB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-16(31-19-12-10-18(11-13-19)24(2,3)4)22-27-28-23(29(22)5)32-15-21(30)26-20-9-7-6-8-17(20)14-25/h6-13,16H,15H2,1-5H3,(H,26,30)/t16-/m0/s1.
What are the key properties of 2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?
2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide has a molecular weight of 449.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-(4-tert-butylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide is sourced from PubChem (CID 29039513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).