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

C20H22N4O3S — CID 42493426

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2ncn(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C20H22N4O3S/c1-26-17-9-8-15(12-18(17)27-2)10-11-21-19(25)13-28-20-22-14-24(23-20)16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,25)
InChIKeyZYAJQLLEVIOAPV-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.74
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 42493426) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID42493426
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2ncn(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C20H22N4O3S/c1-26-17-9-8-15(12-18(17)27-2)10-11-21-19(25)13-28-20-22-14-24(23-20)16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,25)
InChIKeyZYAJQLLEVIOAPV-UHFFFAOYSA-N
XLogP2.74
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24602270
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18141204
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667389
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9458091
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1192736
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide
CID 18573837
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013989
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1039844
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982057
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 110372761

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 42493426) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2ncn(-c3ccccc3)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZYAJQLLEVIOAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-26-17-9-8-15(12-18(17)27-2)10-11-21-19(25)13-28-20-22-14-24(23-20)16-6-4-3-5-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 42493426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).