N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H15N5O3S — CID 4257340

IUPACN-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C13H15N5O3S/c1-8(2)12-15-13(17-16-12)22-7-11(19)14-9-3-5-10(6-4-9)18(20)21/h3-6,8H,7H2,1-2H3,(H,14,19)(H,15,16,17)
InChIKeySAAZYHDWPCUTGV-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.57
Rot. Bonds6

About N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4257340) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4257340
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC NameN-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)c1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C13H15N5O3S/c1-8(2)12-15-13(17-16-12)22-7-11(19)14-9-3-5-10(6-4-9)18(20)21/h3-6,8H,7H2,1-2H3,(H,14,19)(H,15,16,17)
InChIKeySAAZYHDWPCUTGV-UHFFFAOYSA-N
XLogP2.57
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 855140
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 969724
N-(4-Dimethylamino-phenyl)-2-(5-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1083046
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methyl-4-nitro-phenyl)-acetamide
CID 3142730
3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 2948593
N-(4-Acetylamino-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646379
N-(4-acetamidophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]acetamide
CID 650350
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2347118
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(4-nitrophenyl)acetamide
CID 2968405
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-nitro-phenyl)-acetamide
CID 3142729
N-(4-acetamidophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2545428

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4257340) is N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)c1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SAAZYHDWPCUTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-8(2)12-15-13(17-16-12)22-7-11(19)14-9-3-5-10(6-4-9)18(20)21/h3-6,8H,7H2,1-2H3,(H,14,19)(H,15,16,17).
What are the key properties of N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 321.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4257340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).