N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H36N4O2S — CID 43866716

IUPACN-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C(C)Oc3ccccc3C(C)C)n2CC(C)C)c(C)c1
InChIInChI=1S/C27H36N4O2S/c1-17(2)15-31-26(21(7)33-24-11-9-8-10-22(24)18(3)4)29-30-27(31)34-16-25(32)28-23-13-12-19(5)14-20(23)6/h8-14,17-18,21H,15-16H2,1-7H3,(H,28,32)
InChIKeyVFPUKSHUTNFTBW-UHFFFAOYSA-N
MW480.68 g/mol
LogP6.55
Rot. Bonds10

About N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43866716) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43866716
Molecular FormulaC27H36N4O2S
Molecular Weight480.68 g/mol
Exact Mass480.26
IUPAC NameN-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C(C)Oc3ccccc3C(C)C)n2CC(C)C)c(C)c1
InChIInChI=1S/C27H36N4O2S/c1-17(2)15-31-26(21(7)33-24-11-9-8-10-22(24)18(3)4)29-30-27(31)34-16-25(32)28-23-13-12-19(5)14-20(23)6/h8-14,17-18,21H,15-16H2,1-7H3,(H,28,32)
InChIKeyVFPUKSHUTNFTBW-UHFFFAOYSA-N
XLogP6.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 43869589
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866668
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 43869638
N-(2,4-dimethylphenyl)-2-[[5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636035
2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 43866710
N-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866665
N-cyclopentyl-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866652
N-(2,4-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214904
N-(2-bromo-4-fluorophenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867835
N-(4-chloro-2-fluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869519
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866611
N-(2,6-dimethylphenyl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867850

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43866716) is N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(C(C)Oc3ccccc3C(C)C)n2CC(C)C)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VFPUKSHUTNFTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S/c1-17(2)15-31-26(21(7)33-24-11-9-8-10-22(24)18(3)4)29-30-27(31)34-16-25(32)28-23-13-12-19(5)14-20(23)6/h8-14,17-18,21H,15-16H2,1-7H3,(H,28,32).
What are the key properties of N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 480.68 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[[4-(2-methylpropyl)-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43866716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).