1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide

C9H16N4O2 — CID 136849812

IUPAC1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide
SMILESCCCCCNC(=O)c1nn(C)c(=O)[nH]1
InChIInChI=1S/C9H16N4O2/c1-3-4-5-6-10-8(14)7-11-9(15)13(2)12-7/h3-6H2,1-2H3,(H,10,14)(H,11,12,15)
InChIKeyTVNZGHMQSIFTPI-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.03
Rot. Bonds5

About 1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide

1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide (PubChem CID 136849812) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide
PubChem CID136849812
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide
SMILESCCCCCNC(=O)c1nn(C)c(=O)[nH]1
InChIInChI=1S/C9H16N4O2/c1-3-4-5-6-10-8(14)7-11-9(15)13(2)12-7/h3-6H2,1-2H3,(H,10,14)(H,11,12,15)
InChIKeyTVNZGHMQSIFTPI-UHFFFAOYSA-N
XLogP0.03
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.03
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide (CID 136849812) is 1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide is CCCCCNC(=O)c1nn(C)c(=O)[nH]1.
What is the InChIKey of 1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide?
The InChIKey is TVNZGHMQSIFTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-3-4-5-6-10-8(14)7-11-9(15)13(2)12-7/h3-6H2,1-2H3,(H,10,14)(H,11,12,15).
What are the key properties of 1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide?
1-methyl-5-oxo-N-pentyl-4H-1,2,4-triazole-3-carboxamide has a molecular weight of 212.25 g/mol, XLogP of 0.03, 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-pentyl-4H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136849812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).