N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C15H16N8O4S — CID 4284745

IUPACN-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(Cn3cnc([N+](=O)[O-])n3)n2C)c1
InChIInChI=1S/C15H16N8O4S/c1-21-12(7-22-9-16-14(20-22)23(25)26)18-19-15(21)28-8-13(24)17-10-4-3-5-11(6-10)27-2/h3-6,9H,7-8H2,1-2H3,(H,17,24)
InChIKeyDNTBXRZEHKGRKC-UHFFFAOYSA-N
MW404.41 g/mol
LogP1.10
Rot. Bonds8

About N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4284745) has the molecular formula C15H16N8O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4284745
Molecular FormulaC15H16N8O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC NameN-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc(Cn3cnc([N+](=O)[O-])n3)n2C)c1
InChIInChI=1S/C15H16N8O4S/c1-21-12(7-22-9-16-14(20-22)23(25)26)18-19-15(21)28-8-13(24)17-10-4-3-5-11(6-10)27-2/h3-6,9H,7-8H2,1-2H3,(H,17,24)
InChIKeyDNTBXRZEHKGRKC-UHFFFAOYSA-N
XLogP1.10
TPSA142.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4284745) is N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(NC(=O)CSc2nnc(Cn3cnc([N+](=O)[O-])n3)n2C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DNTBXRZEHKGRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8O4S/c1-21-12(7-22-9-16-14(20-22)23(25)26)18-19-15(21)28-8-13(24)17-10-4-3-5-11(6-10)27-2/h3-6,9H,7-8H2,1-2H3,(H,17,24).
What are the key properties of N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 404.41 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[[4-methyl-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4284745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).