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

C12H22N4 — CID 103072095

IUPACN-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)Cn1nc(C)nc1C
InChIInChI=1S/C12H22N4/c1-9(7-13-12(4,5)6)8-16-11(3)14-10(2)15-16/h13H,1,7-8H2,2-6H3
InChIKeyYPKLTEHJRHJJIM-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.84
Rot. Bonds4

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

N-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine (PubChem CID 103072095) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine
PubChem CID103072095
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)Cn1nc(C)nc1C
InChIInChI=1S/C12H22N4/c1-9(7-13-12(4,5)6)8-16-11(3)14-10(2)15-16/h13H,1,7-8H2,2-6H3
InChIKeyYPKLTEHJRHJJIM-UHFFFAOYSA-N
XLogP1.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.84
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-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-ethylprop-2-en-1-amine
CID 103072093
2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride
CID 91667864
3,5-dimethyl-1-(3-methylbut-3-enyl)-1,2,4-triazole
CID 130736693
N-tert-butyl-2-(pyrazol-1-ylmethyl)prop-2-en-1-amine
CID 103071542
1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one
CID 79395570
3-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methyl-1,3-thiazol-2-one
CID 103071946
N-tert-butyl-2-[(2-ethylimidazol-1-yl)methyl]prop-2-en-1-amine
CID 103072227
N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine
CID 103072102
N-tert-butyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]prop-2-en-1-amine
CID 103069092
2-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-[methyl(propyl)amino]pyridazin-3-one
CID 103073093
1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylbutan-2-amine
CID 122630476
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylpyrrolidin-2-one
CID 103072380

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine (CID 103072095) is N-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine is C=C(CNC(C)(C)C)Cn1nc(C)nc1C.
What is the InChIKey of N-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine?
The InChIKey is YPKLTEHJRHJJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-9(7-13-12(4,5)6)8-16-11(3)14-10(2)15-16/h13H,1,7-8H2,2-6H3.
What are the key properties of N-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine?
N-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine has a molecular weight of 222.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103072095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).