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

C13H15N5O3 — CID 115664013

IUPAC2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)NCCCc1ncn[nH]1
InChIInChI=1S/C13H15N5O3/c19-13(14-6-2-5-12-15-9-16-17-12)8-10-3-1-4-11(7-10)18(20)21/h1,3-4,7,9H,2,5-6,8H2,(H,14,19)(H,15,16,17)
InChIKeyOJKXZDUUMVOEHK-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.00
Rot. Bonds7

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

2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (PubChem CID 115664013) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
PubChem CID115664013
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC Name2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)NCCCc1ncn[nH]1
InChIInChI=1S/C13H15N5O3/c19-13(14-6-2-5-12-15-9-16-17-12)8-10-3-1-4-11(7-10)18(20)21/h1,3-4,7,9H,2,5-6,8H2,(H,14,19)(H,15,16,17)
InChIKeyOJKXZDUUMVOEHK-UHFFFAOYSA-N
XLogP1.00
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529660
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64545677
1-ethyl-4-nitro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
CID 64545761
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548279
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119507081
2-(3,4-dichlorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64546984
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
2-(2,6-dimethylphenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64547070
3-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64519181
N-[2-(2-methoxyethylamino)ethyl]-2-(3-nitrophenyl)acetamide
CID 115878782
2-(2-methoxyphenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64547664

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The IUPAC name of 2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (CID 115664013) is 2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The canonical SMILES for 2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is O=C(Cc1cccc([N+](=O)[O-])c1)NCCCc1ncn[nH]1.
What is the InChIKey of 2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The InChIKey is OJKXZDUUMVOEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c19-13(14-6-2-5-12-15-9-16-17-12)8-10-3-1-4-11(7-10)18(20)21/h1,3-4,7,9H,2,5-6,8H2,(H,14,19)(H,15,16,17).
What are the key properties of 2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide has a molecular weight of 289.29 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is sourced from PubChem (CID 115664013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).