N-(1H-1,2,4-triazol-5-yl)hex-5-ynamide

C8H10N4O — CID 130616098

IUPACN-(1H-1,2,4-triazol-5-yl)hex-5-ynamide
SMILESC#CCCCC(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H10N4O/c1-2-3-4-5-7(13)11-8-9-6-10-12-8/h1,6H,3-5H2,(H2,9,10,11,12,13)
InChIKeyVUEITOUEBMVBHP-UHFFFAOYSA-N
MW178.20 g/mol
LogP0.55
Rot. Bonds4

About N-(1H-1,2,4-triazol-5-yl)hex-5-ynamide

N-(1H-1,2,4-triazol-5-yl)hex-5-ynamide (PubChem CID 130616098) has the molecular formula C8H10N4O and a molecular weight of 178.20 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yl)hex-5-ynamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-yl)hex-5-ynamide
PubChem CID130616098
Molecular FormulaC8H10N4O
Molecular Weight178.20 g/mol
Exact Mass178.09
IUPAC NameN-(1H-1,2,4-triazol-5-yl)hex-5-ynamide
SMILESC#CCCCC(=O)Nc1ncn[nH]1
InChIInChI=1S/C8H10N4O/c1-2-3-4-5-7(13)11-8-9-6-10-12-8/h1,6H,3-5H2,(H2,9,10,11,12,13)
InChIKeyVUEITOUEBMVBHP-UHFFFAOYSA-N
XLogP0.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 50.55
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-(1H-1,2,4-triazol-5-yl)hex-5-ynamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-yl)hex-5-ynamide (CID 130616098) is N-(1H-1,2,4-triazol-5-yl)hex-5-ynamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-yl)hex-5-ynamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-yl)hex-5-ynamide is C#CCCCC(=O)Nc1ncn[nH]1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-yl)hex-5-ynamide?
The InChIKey is VUEITOUEBMVBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-2-3-4-5-7(13)11-8-9-6-10-12-8/h1,6H,3-5H2,(H2,9,10,11,12,13).
What are the key properties of N-(1H-1,2,4-triazol-5-yl)hex-5-ynamide?
N-(1H-1,2,4-triazol-5-yl)hex-5-ynamide has a molecular weight of 178.20 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-yl)hex-5-ynamide is sourced from PubChem (CID 130616098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).