N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

C17H21N5O4S — CID 3571446

IUPACN-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCCn1c(CCCNC(C)=O)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O4S/c1-3-21-16(8-5-9-18-12(2)23)19-20-17(21)27-11-15(24)13-6-4-7-14(10-13)22(25)26/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,23)
InChIKeyPOSQAMLYZOAXIY-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.25
Rot. Bonds10

About N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 3571446) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID3571446
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC NameN-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCCn1c(CCCNC(C)=O)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O4S/c1-3-21-16(8-5-9-18-12(2)23)19-20-17(21)27-11-15(24)13-6-4-7-14(10-13)22(25)26/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,23)
InChIKeyPOSQAMLYZOAXIY-UHFFFAOYSA-N
XLogP2.25
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.25
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-[3-[4-(2-fluorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5112609
N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4226286
N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4054858
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 28563499
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4533858
N-[2-[4-(2-methoxyphenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4112446
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 3458661
N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 17019314
N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4520599
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249181
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4211405
N-[3-[4-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4046801

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 3571446) is N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CCn1c(CCCNC(C)=O)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is POSQAMLYZOAXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-3-21-16(8-5-9-18-12(2)23)19-20-17(21)27-11-15(24)13-6-4-7-14(10-13)22(25)26/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,23).
What are the key properties of N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?
N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 391.45 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 3571446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).