N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide

C16H20N4O5S — CID 135872475

IUPACN-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESCOCCNC(=O)CCc1nnc(-c2ccc(S(C)(=O)=O)cc2)[nH]c1=O
InChIInChI=1S/C16H20N4O5S/c1-25-10-9-17-14(21)8-7-13-16(22)18-15(20-19-13)11-3-5-12(6-4-11)26(2,23)24/h3-6H,7-10H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyBCVFWZLNSBTWOC-UHFFFAOYSA-N
MW380.43 g/mol
LogP-0.07
Rot. Bonds8

About N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide

N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 135872475) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
PubChem CID135872475
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC NameN-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESCOCCNC(=O)CCc1nnc(-c2ccc(S(C)(=O)=O)cc2)[nH]c1=O
InChIInChI=1S/C16H20N4O5S/c1-25-10-9-17-14(21)8-7-13-16(22)18-15(20-19-13)11-3-5-12(6-4-11)26(2,23)24/h3-6H,7-10H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyBCVFWZLNSBTWOC-UHFFFAOYSA-N
XLogP-0.07
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(3-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135871939
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135859133
3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135871789
3-[3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135872100
N-(3-methoxypropyl)-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135871997
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135868306
N-cyclohexyl-3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135871818
3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide
CID 135871985
N-(cyclopropylmethyl)-3-[3-(4-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859059
3-[3-(4-ethoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135868608
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 135868573

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The IUPAC name of N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (CID 135872475) is N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is COCCNC(=O)CCc1nnc(-c2ccc(S(C)(=O)=O)cc2)[nH]c1=O.
What is the InChIKey of N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The InChIKey is BCVFWZLNSBTWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-25-10-9-17-14(21)8-7-13-16(22)18-15(20-19-13)11-3-5-12(6-4-11)26(2,23)24/h3-6H,7-10H2,1-2H3,(H,17,21)(H,18,20,22).
What are the key properties of N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 380.43 g/mol, XLogP of -0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[3-(4-methylsulfonylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 135872475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).