N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C20H21N5O4S — CID 42742437

IUPACN-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCONC(=O)CCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIInChI=1S/C20H21N5O4S/c1-2-29-23-18(26)9-6-14-30-20-22-21-19(24(20)16-7-4-3-5-8-16)15-10-12-17(13-11-15)25(27)28/h3-5,7-8,10-13H,2,6,9,14H2,1H3,(H,23,26)
InChIKeyIXAWWBGHJOUQDX-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.78
Rot. Bonds10

About N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 42742437) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID42742437
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCONC(=O)CCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIInChI=1S/C20H21N5O4S/c1-2-29-23-18(26)9-6-14-30-20-22-21-19(24(20)16-7-4-3-5-8-16)15-10-12-17(13-11-15)25(27)28/h3-5,7-8,10-13H,2,6,9,14H2,1H3,(H,23,26)
InChIKeyIXAWWBGHJOUQDX-UHFFFAOYSA-N
XLogP3.78
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 4317381
N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 4658196
N-hexyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 42742379
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42742442
methyl 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1129172
1-(4-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
CID 42742391
N-(1,2-diphenylethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 3996076
1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 4036060
1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
CID 42742359
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42742441
N-(4-methyl-3-nitrophenyl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3135824
N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 3544760

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 42742437) is N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCONC(=O)CCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1.
What is the InChIKey of N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is IXAWWBGHJOUQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-2-29-23-18(26)9-6-14-30-20-22-21-19(24(20)16-7-4-3-5-8-16)15-10-12-17(13-11-15)25(27)28/h3-5,7-8,10-13H,2,6,9,14H2,1H3,(H,23,26).
What are the key properties of N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 427.49 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42742437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).