N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide

C14H12N6O4 — CID 155518969

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide
SMILESCc1cc(NC(=O)Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)no1
InChIInChI=1S/C14H12N6O4/c1-9-6-13(17-24-9)15-14(21)8-19-7-12(16-18-19)10-2-4-11(5-3-10)20(22)23/h2-7H,8H2,1H3,(H,15,17,21)
InChIKeyTXBCASGHAGHAFS-UHFFFAOYSA-N
MW328.29 g/mol
LogP1.79
Rot. Bonds5

About N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide (PubChem CID 155518969) has the molecular formula C14H12N6O4 and a molecular weight of 328.29 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide
PubChem CID155518969
Molecular FormulaC14H12N6O4
Molecular Weight328.29 g/mol
Exact Mass328.09
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide
SMILESCc1cc(NC(=O)Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)no1
InChIInChI=1S/C14H12N6O4/c1-9-6-13(17-24-9)15-14(21)8-19-7-12(16-18-19)10-2-4-11(5-3-10)20(22)23/h2-7H,8H2,1H3,(H,15,17,21)
InChIKeyTXBCASGHAGHAFS-UHFFFAOYSA-N
XLogP1.79
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide (CID 155518969) is N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide is Cc1cc(NC(=O)Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide?
The InChIKey is TXBCASGHAGHAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O4/c1-9-6-13(17-24-9)15-14(21)8-19-7-12(16-18-19)10-2-4-11(5-3-10)20(22)23/h2-7H,8H2,1H3,(H,15,17,21).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide has a molecular weight of 328.29 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-nitrophenyl)triazol-1-yl]acetamide is sourced from PubChem (CID 155518969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).