N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C11H11N5O3S — CID 3589645

IUPACN-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O3S/c1-7-2-3-8(9(4-7)16(18)19)14-10(17)5-20-11-12-6-13-15-11/h2-4,6H,5H2,1H3,(H,14,17)(H,12,13,15)
InChIKeyHOFDMGIKQWUEDY-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.75
Rot. Bonds5

About N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 3589645) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID3589645
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC NameN-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O3S/c1-7-2-3-8(9(4-7)16(18)19)14-10(17)5-20-11-12-6-13-15-11/h2-4,6H,5H2,1H3,(H,14,17)(H,12,13,15)
InChIKeyHOFDMGIKQWUEDY-UHFFFAOYSA-N
XLogP1.75
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 3589645) is N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is Cc1ccc(NC(=O)CSc2ncn[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is HOFDMGIKQWUEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c1-7-2-3-8(9(4-7)16(18)19)14-10(17)5-20-11-12-6-13-15-11/h2-4,6H,5H2,1H3,(H,14,17)(H,12,13,15).
What are the key properties of N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 293.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 3589645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).