N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine

C9H16N4 — CID 114616964

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1nnc(C)n1C
InChIInChI=1S/C9H16N4/c1-7(2)5-10-6-9-12-11-8(3)13(9)4/h10H,1,5-6H2,2-4H3
InChIKeyATSVSABKFBGGSQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.79
Rot. Bonds4

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine (PubChem CID 114616964) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine
PubChem CID114616964
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1nnc(C)n1C
InChIInChI=1S/C9H16N4/c1-7(2)5-10-6-9-12-11-8(3)13(9)4/h10H,1,5-6H2,2-4H3
InChIKeyATSVSABKFBGGSQ-UHFFFAOYSA-N
XLogP0.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 43524641
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylethanamine
CID 63966644
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol
CID 66168670
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutan-1-amine
CID 115756634
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905487
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63243673
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentan-2-ol
CID 106131673
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79359001
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 130774747
1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(1-methylcyclopentyl)methyl]methanamine
CID 63822774
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine
CID 114125708
1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 78989481

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine (CID 114616964) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine is C=C(C)CNCc1nnc(C)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine?
The InChIKey is ATSVSABKFBGGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-7(2)5-10-6-9-12-11-8(3)13(9)4/h10H,1,5-6H2,2-4H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine has a molecular weight of 180.25 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 114616964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).