N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide

C11H16N4O — CID 86783544

IUPACN-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide
SMILESC#CCCCCC(=O)Nc1n[nH]c(CC)n1
InChIInChI=1S/C11H16N4O/c1-3-5-6-7-8-10(16)13-11-12-9(4-2)14-15-11/h1H,4-8H2,2H3,(H2,12,13,14,15,16)
InChIKeyODXSANUSMRHNBO-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.50
Rot. Bonds6

About N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide

N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide (PubChem CID 86783544) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide.

Molecular Properties

Compound NameN-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide
PubChem CID86783544
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC NameN-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide
SMILESC#CCCCCC(=O)Nc1n[nH]c(CC)n1
InChIInChI=1S/C11H16N4O/c1-3-5-6-7-8-10(16)13-11-12-9(4-2)14-15-11/h1H,4-8H2,2H3,(H2,12,13,14,15,16)
InChIKeyODXSANUSMRHNBO-UHFFFAOYSA-N
XLogP1.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide?
The IUPAC name of N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide (CID 86783544) is N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide.
What is the SMILES notation for N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide?
The canonical SMILES for N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide is C#CCCCCC(=O)Nc1n[nH]c(CC)n1.
What is the InChIKey of N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide?
The InChIKey is ODXSANUSMRHNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-3-5-6-7-8-10(16)13-11-12-9(4-2)14-15-11/h1H,4-8H2,2H3,(H2,12,13,14,15,16).
What are the key properties of N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide?
N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide has a molecular weight of 220.28 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1H-1,2,4-triazol-3-yl)hept-6-ynamide is sourced from PubChem (CID 86783544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).