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

C11H16N4O — CID 86790800

IUPACN-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide
SMILESC#CCCCCC(=O)Nc1nc(C)nn1C
InChIInChI=1S/C11H16N4O/c1-4-5-6-7-8-10(16)13-11-12-9(2)14-15(11)3/h1H,5-8H2,2-3H3,(H,12,13,14,16)
InChIKeyAGKKMEGUMBARKK-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.26
Rot. Bonds5

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

N-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide (PubChem CID 86790800) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is N-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide.

Molecular Properties

Compound NameN-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide
PubChem CID86790800
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC NameN-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide
SMILESC#CCCCCC(=O)Nc1nc(C)nn1C
InChIInChI=1S/C11H16N4O/c1-4-5-6-7-8-10(16)13-11-12-9(2)14-15(11)3/h1H,5-8H2,2-3H3,(H,12,13,14,16)
InChIKeyAGKKMEGUMBARKK-UHFFFAOYSA-N
XLogP1.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide?
The IUPAC name of N-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide (CID 86790800) is N-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide.
What is the SMILES notation for N-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide?
The canonical SMILES for N-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide is C#CCCCCC(=O)Nc1nc(C)nn1C.
What is the InChIKey of N-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide?
The InChIKey is AGKKMEGUMBARKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-4-5-6-7-8-10(16)13-11-12-9(2)14-15(11)3/h1H,5-8H2,2-3H3,(H,12,13,14,16).
What are the key properties of N-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide?
N-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide has a molecular weight of 220.28 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethyl-1,2,4-triazol-3-yl)hept-6-ynamide is sourced from PubChem (CID 86790800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).