N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine

C8H12N4 — CID 62310554

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1nncn1C
InChIInChI=1S/C8H12N4/c1-3-4-5-9-6-8-11-10-7-12(8)2/h7,9H,5-6H2,1-2H3
InChIKeyNCQSZOCWECLWQS-UHFFFAOYSA-N
MW164.21 g/mol
LogP-0.07
Rot. Bonds3

About N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine (PubChem CID 62310554) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine
PubChem CID62310554
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1nncn1C
InChIInChI=1S/C8H12N4/c1-3-4-5-9-6-8-11-10-7-12(8)2/h7,9H,5-6H2,1-2H3
InChIKeyNCQSZOCWECLWQS-UHFFFAOYSA-N
XLogP-0.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 5-0.07
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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Related Compounds

(4-methyl-1,2,4-triazol-3-yl)methylhydrazine
CID 130979305
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 62117507
2,2-dimethoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 63697959
N',N'-diethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
CID 62116960
2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 66044024
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylacetamide
CID 62116961
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-pyridazin-3-ylmethanamine
CID 106895919
1-(4,6-dimethoxypyrimidin-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 54895853
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyrazol-1-ylethanamine
CID 62118264
1-(5-methylpyrazin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 81325855
7-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]octan-1-amine
CID 114004095
1-(1-ethylpyrrol-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66415171

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine (CID 62310554) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine is CC#CCNCc1nncn1C.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine?
The InChIKey is NCQSZOCWECLWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-3-4-5-9-6-8-11-10-7-12(8)2/h7,9H,5-6H2,1-2H3.
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine has a molecular weight of 164.21 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine is sourced from PubChem (CID 62310554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).