N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

C23H28N4O2S — CID 7555851

IUPACN-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCCn1c(SCC(=O)N(Cc2ccccc2)C(C)C)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H28N4O2S/c1-5-26-22(19-11-13-20(29-4)14-12-19)24-25-23(26)30-16-21(28)27(17(2)3)15-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3
InChIKeyNSVANYFSZUHPTF-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.50
Rot. Bonds9

About N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 7555851) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID7555851
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCCn1c(SCC(=O)N(Cc2ccccc2)C(C)C)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H28N4O2S/c1-5-26-22(19-11-13-20(29-4)14-12-19)24-25-23(26)30-16-21(28)27(17(2)3)15-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3
InChIKeyNSVANYFSZUHPTF-UHFFFAOYSA-N
XLogP4.50
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

N-benzyl-N-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7555954
N-benzyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2623211
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 55319518
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-ethylacetamide
CID 7404332
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7813220
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 78763293
N-benzyl-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 16513591
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2943015
2-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 92645024
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 41483562
N-[2-[(2S)-butan-2-yl]phenyl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813603

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (CID 7555851) is N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is CCn1c(SCC(=O)N(Cc2ccccc2)C(C)C)nnc1-c1ccc(OC)cc1.
What is the InChIKey of N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is NSVANYFSZUHPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-5-26-22(19-11-13-20(29-4)14-12-19)24-25-23(26)30-16-21(28)27(17(2)3)15-18-9-7-6-8-10-18/h6-14,17H,5,15-16H2,1-4H3.
What are the key properties of N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 424.57 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 7555851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).