4-(1,2,4-triazol-1-yl)but-2-yn-1-amine

C6H8N4 — CID 130118690

IUPAC4-(1,2,4-triazol-1-yl)but-2-yn-1-amine
SMILESNCC#CCn1cncn1
InChIInChI=1S/C6H8N4/c7-3-1-2-4-10-6-8-5-9-10/h5-6H,3-4,7H2
InChIKeyGQWOWUCEFHHWMO-UHFFFAOYSA-N
MW136.16 g/mol
LogP-0.76
Rot. Bonds1

About 4-(1,2,4-triazol-1-yl)but-2-yn-1-amine

4-(1,2,4-triazol-1-yl)but-2-yn-1-amine (PubChem CID 130118690) has the molecular formula C6H8N4 and a molecular weight of 136.16 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)but-2-yn-1-amine.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)but-2-yn-1-amine
PubChem CID130118690
Molecular FormulaC6H8N4
Molecular Weight136.16 g/mol
Exact Mass136.07
IUPAC Name4-(1,2,4-triazol-1-yl)but-2-yn-1-amine
SMILESNCC#CCn1cncn1
InChIInChI=1S/C6H8N4/c7-3-1-2-4-10-6-8-5-9-10/h5-6H,3-4,7H2
InChIKeyGQWOWUCEFHHWMO-UHFFFAOYSA-N
XLogP-0.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.16
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2,4-triazol-1-yl)ethanamine
CID 3039957
1-(2-fluoroethyl)-1,2,4-triazole
CID 18406854
1,2,4-triazol-1-ylmethylphosphane
CID 67877171
1,2,4-triazol-1-ylmethylsilane
CID 123456022
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803899
10-(1,2,4-triazol-1-yl)decan-1-amine
CID 19742667
N'-hydroxy-2-(1,2,4-triazol-1-yl)ethanimidamide
CID 6285578
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803072
[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]-hydroxyazanium chloride
CID 137238686
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81268848
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803947
2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
CID 50987387

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)but-2-yn-1-amine?
The IUPAC name of 4-(1,2,4-triazol-1-yl)but-2-yn-1-amine (CID 130118690) is 4-(1,2,4-triazol-1-yl)but-2-yn-1-amine.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)but-2-yn-1-amine?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)but-2-yn-1-amine is NCC#CCn1cncn1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)but-2-yn-1-amine?
The InChIKey is GQWOWUCEFHHWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4/c7-3-1-2-4-10-6-8-5-9-10/h5-6H,3-4,7H2.
What are the key properties of 4-(1,2,4-triazol-1-yl)but-2-yn-1-amine?
4-(1,2,4-triazol-1-yl)but-2-yn-1-amine has a molecular weight of 136.16 g/mol, XLogP of -0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)but-2-yn-1-amine is sourced from PubChem (CID 130118690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).