N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide

C9H16N4O3 — CID 82721493

IUPACN-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide
SMILESCCCc1nc(C(=O)NOCCOC)n[nH]1
InChIInChI=1S/C9H16N4O3/c1-3-4-7-10-8(12-11-7)9(14)13-16-6-5-15-2/h3-6H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyGDGPGNMRWXWUEP-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.06
Rot. Bonds7

About N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide

N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 82721493) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID82721493
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC NameN-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide
SMILESCCCc1nc(C(=O)NOCCOC)n[nH]1
InChIInChI=1S/C9H16N4O3/c1-3-4-7-10-8(12-11-7)9(14)13-16-6-5-15-2/h3-6H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyGDGPGNMRWXWUEP-UHFFFAOYSA-N
XLogP0.06
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide (CID 82721493) is N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide is CCCc1nc(C(=O)NOCCOC)n[nH]1.
What is the InChIKey of N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is GDGPGNMRWXWUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-3-4-7-10-8(12-11-7)9(14)13-16-6-5-15-2/h3-6H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 228.25 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethoxy)-5-propyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 82721493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).