N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

C18H15N5O5S — CID 136687765

IUPACN-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C18H15N5O5S/c1-28-14-8-7-12(23(26)27)9-13(14)19-15(24)10-29-18-20-17(25)16(21-22-18)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,24)(H,20,22,25)
InChIKeyUKZATJNUCYZEAP-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.48
Rot. Bonds7

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

N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 136687765) has the molecular formula C18H15N5O5S and a molecular weight of 413.42 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID136687765
Molecular FormulaC18H15N5O5S
Molecular Weight413.42 g/mol
Exact Mass413.08
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C18H15N5O5S/c1-28-14-8-7-12(23(26)27)9-13(14)19-15(24)10-29-18-20-17(25)16(21-22-18)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,24)(H,20,22,25)
InChIKeyUKZATJNUCYZEAP-UHFFFAOYSA-N
XLogP2.48
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-4-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996870
N-(2-methoxy-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2566598
N-(2-ethoxyphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135884034
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343
2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 135996929
N-(2-acetylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 136687745
N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686395
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135690528
N-(2-methoxy-5-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468662
N-(3,5-dichlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996925
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4789523

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 136687765) is N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is UKZATJNUCYZEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5S/c1-28-14-8-7-12(23(26)27)9-13(14)19-15(24)10-29-18-20-17(25)16(21-22-18)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,24)(H,20,22,25).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 413.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 136687765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).