3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide

C20H22N4O4S — CID 135868573

IUPAC3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCOc1ccc(-c2nnc(CCC(=O)NCCc3cccs3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H22N4O4S/c1-27-16-7-5-13(12-17(16)28-2)19-22-20(26)15(23-24-19)6-8-18(25)21-10-9-14-4-3-11-29-14/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,21,25)(H,22,24,26)
InChIKeyTYMLXGMKFJQICO-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.20
Rot. Bonds9

About 3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide

3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 135868573) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID135868573
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCOc1ccc(-c2nnc(CCC(=O)NCCc3cccs3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H22N4O4S/c1-27-16-7-5-13(12-17(16)28-2)19-22-20(26)15(23-24-19)6-8-18(25)21-10-9-14-4-3-11-29-14/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,21,25)(H,22,24,26)
InChIKeyTYMLXGMKFJQICO-UHFFFAOYSA-N
XLogP2.20
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 135868572
N-(2-methoxyethyl)-3-[3-(3-methoxy-4-propan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859296
3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135868608
N-benzyl-3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859320
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135872205
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 135872206
3-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 135868728
3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868713
3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135872100
3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide
CID 135872090
N-benzyl-3-[3-[4-(2-ethoxyethoxy)-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872131
3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 135868709

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide (CID 135868573) is 3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide is COc1ccc(-c2nnc(CCC(=O)NCCc3cccs3)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is TYMLXGMKFJQICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-27-16-7-5-13(12-17(16)28-2)19-22-20(26)15(23-24-19)6-8-18(25)21-10-9-14-4-3-11-29-14/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,21,25)(H,22,24,26).
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide?
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 414.49 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 135868573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).