1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide

C13H16N4O2 — CID 136849803

IUPAC1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(=O)NCCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C13H16N4O2/c1-17-13(19)15-11(16-17)12(18)14-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,14,18)(H,15,16,19)
InChIKeyFOQOUXKYPLGNEB-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.47
Rot. Bonds5

About 1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide

1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide (PubChem CID 136849803) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide
PubChem CID136849803
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(=O)NCCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C13H16N4O2/c1-17-13(19)15-11(16-17)12(18)14-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,14,18)(H,15,16,19)
InChIKeyFOQOUXKYPLGNEB-UHFFFAOYSA-N
XLogP0.47
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 136849781
N-[(2-fluorophenyl)methyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 136849754
1-methyl-5-oxo-N-(3-pyridin-3-yloxypropyl)-4H-1,2,4-triazole-3-carboxamide
CID 156584225
1-ethyl-6-oxo-N-(3-phenylpropyl)pyridazine-3-carboxamide
CID 121066866
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 162625615
5-chloro-1-methyl-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 68674787
1-methyl-6-oxo-N-(2-phenylethyl)pyridazine-3-carboxamide
CID 42161813
4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 32979369
N-(3-phenylpropyl)pyridazine-3-carboxamide
CID 152622333
4-(dimethylamino)-N-(3-phenylpropyl)benzamide
CID 27647106
1-methyl-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxamide
CID 156585216
5-methyl-2-phenyl-N-(3-phenylpropyl)pyrazole-3-carboxamide
CID 20861279

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide (CID 136849803) is 1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide is Cn1nc(C(=O)NCCCc2ccccc2)[nH]c1=O.
What is the InChIKey of 1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide?
The InChIKey is FOQOUXKYPLGNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17-13(19)15-11(16-17)12(18)14-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,14,18)(H,15,16,19).
What are the key properties of 1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide?
1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide has a molecular weight of 260.30 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136849803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).