N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H27N5O2S — CID 55717685

IUPACN-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CCNC(=O)CSc1nncn1-c1ccc(OC)cc1)c1ccccc1C
InChIInChI=1S/C22H27N5O2S/c1-4-26(20-8-6-5-7-17(20)2)14-13-23-21(28)15-30-22-25-24-16-27(22)18-9-11-19(29-3)12-10-18/h5-12,16H,4,13-15H2,1-3H3,(H,23,28)
InChIKeyGNBTUAMZIDFJSJ-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.32
Rot. Bonds10

About N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55717685) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55717685
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CCNC(=O)CSc1nncn1-c1ccc(OC)cc1)c1ccccc1C
InChIInChI=1S/C22H27N5O2S/c1-4-26(20-8-6-5-7-17(20)2)14-13-23-21(28)15-30-22-25-24-16-27(22)18-9-11-19(29-3)12-10-18/h5-12,16H,4,13-15H2,1-3H3,(H,23,28)
InChIKeyGNBTUAMZIDFJSJ-UHFFFAOYSA-N
XLogP3.32
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
N-[2-(diethylamino)-2-phenylethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46543061
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42310783
N-[2-(1-benzothiophen-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 87005663
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide
CID 55571319
N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55909002
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43072645
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 46582192
methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 9345253

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55717685) is N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CCNC(=O)CSc1nncn1-c1ccc(OC)cc1)c1ccccc1C.
What is the InChIKey of N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GNBTUAMZIDFJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-4-26(20-8-6-5-7-17(20)2)14-13-23-21(28)15-30-22-25-24-16-27(22)18-9-11-19(29-3)12-10-18/h5-12,16H,4,13-15H2,1-3H3,(H,23,28).
What are the key properties of N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 425.56 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55717685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).