2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine

C9H16N4 — CID 66044024

IUPAC2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESC=C(CC)CNCc1nncn1C
InChIInChI=1S/C9H16N4/c1-4-8(2)5-10-6-9-12-11-7-13(9)3/h7,10H,2,4-6H2,1,3H3
InChIKeyATEINYVVMDEGNH-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.87
Rot. Bonds5

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

2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine (PubChem CID 66044024) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
PubChem CID66044024
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESC=C(CC)CNCc1nncn1C
InChIInChI=1S/C9H16N4/c1-4-8(2)5-10-6-9-12-11-7-13(9)3/h7,10H,2,4-6H2,1,3H3
InChIKeyATEINYVVMDEGNH-UHFFFAOYSA-N
XLogP0.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylacetamide
CID 62116961
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 62117507
N',N'-diethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
CID 62116960
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]but-2-yn-1-amine
CID 62310554
(4-methyl-1,2,4-triazol-3-yl)methylhydrazine
CID 130979305
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-pyridazin-3-ylmethanamine
CID 106895919
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-pyrazol-1-ylethanamine
CID 62118264
1-(4,6-dimethoxypyrimidin-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 54895853
1-(5-methylpyrazin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 81325855
2,2-dimethoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 63697959
1-(1-ethylpyrrol-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66415171
1-(3-methylfuran-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 115652100

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine (CID 66044024) is 2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine is C=C(CC)CNCc1nncn1C.
What is the InChIKey of 2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The InChIKey is ATEINYVVMDEGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-4-8(2)5-10-6-9-12-11-7-13(9)3/h7,10H,2,4-6H2,1,3H3.
What are the key properties of 2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine has a molecular weight of 180.25 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 66044024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).