N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide

C13H15N5O3 — CID 71972626

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide
SMILESCn1cnnc1CNC(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c1-17-9-15-16-12(17)8-14-13(19)6-5-10-3-2-4-11(7-10)18(20)21/h2-4,7,9H,5-6,8H2,1H3,(H,14,19)
InChIKeyXLZLKBUSPWCYEI-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.97
Rot. Bonds6

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

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide (PubChem CID 71972626) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide
PubChem CID71972626
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide
SMILESCn1cnnc1CNC(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c1-17-9-15-16-12(17)8-14-13(19)6-5-10-3-2-4-11(7-10)18(20)21/h2-4,7,9H,5-6,8H2,1H3,(H,14,19)
InChIKeyXLZLKBUSPWCYEI-UHFFFAOYSA-N
XLogP0.97
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
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

N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide
CID 120505135
4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 139350400
(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid
CID 119369089
4-hydroxy-N-[(3-nitrophenyl)methyl]butanamide
CID 79192767
6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
CID 54895602
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79270880
3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120812383
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide (CID 71972626) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide is Cn1cnnc1CNC(=O)CCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide?
The InChIKey is XLZLKBUSPWCYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-17-9-15-16-12(17)8-14-13(19)6-5-10-3-2-4-11(7-10)18(20)21/h2-4,7,9H,5-6,8H2,1H3,(H,14,19).
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide has a molecular weight of 289.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-nitrophenyl)propanamide is sourced from PubChem (CID 71972626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).