2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

C19H19N5O4S — CID 135540707

IUPAC2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(-c3ccccc3N)c(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C19H19N5O4S/c1-27-12-7-11(8-13(9-12)28-2)21-16(25)10-29-19-22-18(26)17(23-24-19)14-5-3-4-6-15(14)20/h3-9H,10,20H2,1-2H3,(H,21,25)(H,22,24,26)
InChIKeyLUSQFZJQZNFWIZ-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.16
Rot. Bonds7

About 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide

2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 135540707) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID135540707
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(-c3ccccc3N)c(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C19H19N5O4S/c1-27-12-7-11(8-13(9-12)28-2)21-16(25)10-29-19-22-18(26)17(23-24-19)14-5-3-4-6-15(14)20/h3-9H,10,20H2,1-2H3,(H,21,25)(H,22,24,26)
InChIKeyLUSQFZJQZNFWIZ-UHFFFAOYSA-N
XLogP2.16
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135690523
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135690528
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 135690601
N-(4-fluorophenyl)-2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135889610
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 135690600
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 135690597
N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996901
N-(3,5-dichlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996925
2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135996871
2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135858547
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969857
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135399322

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (CID 135540707) is 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nnc(-c3ccccc3N)c(=O)[nH]2)cc(OC)c1.
What is the InChIKey of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is LUSQFZJQZNFWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-27-12-7-11(8-13(9-12)28-2)21-16(25)10-29-19-22-18(26)17(23-24-19)14-5-3-4-6-15(14)20/h3-9H,10,20H2,1-2H3,(H,21,25)(H,22,24,26).
What are the key properties of 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 413.46 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 135540707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).