N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide

C17H15N5O4 — CID 55825534

IUPACN-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide
SMILESCc1nc(-c2cccc(NC(=O)COc3ccccc3[N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C17H15N5O4/c1-11-18-17(21-20-11)12-5-4-6-13(9-12)19-16(23)10-26-15-8-3-2-7-14(15)22(24)25/h2-9H,10H2,1H3,(H,19,23)(H,18,20,21)
InChIKeySKSNSQBXMQLXPK-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.71
Rot. Bonds6

About N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide

N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 55825534) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide
PubChem CID55825534
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC NameN-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide
SMILESCc1nc(-c2cccc(NC(=O)COc3ccccc3[N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C17H15N5O4/c1-11-18-17(21-20-11)12-5-4-6-13(9-12)19-16(23)10-26-15-8-3-2-7-14(15)22(24)25/h2-9H,10H2,1H3,(H,19,23)(H,18,20,21)
InChIKeySKSNSQBXMQLXPK-UHFFFAOYSA-N
XLogP2.71
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.71
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-(2-chlorophenoxy)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 131949596
2-(2-butan-2-ylphenoxy)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 55826048
2-methoxy-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60911506
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 32582204
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717219
2-(methylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928275
N-(3-methylsulfanylphenyl)-2-(2-nitrophenoxy)acetamide
CID 7900288
N-(3,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500616
3-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 54862643
4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide
CID 3894529
2-cyano-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 168520871
2-(2-nitrophenoxy)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23827426

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide (CID 55825534) is N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide is Cc1nc(-c2cccc(NC(=O)COc3ccccc3[N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is SKSNSQBXMQLXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-11-18-17(21-20-11)12-5-4-6-13(9-12)19-16(23)10-26-15-8-3-2-7-14(15)22(24)25/h2-9H,10H2,1H3,(H,19,23)(H,18,20,21).
What are the key properties of N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 353.34 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 55825534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).