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

C9H16N4 — CID 102640312

IUPAC2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine
SMILESC=CC(C)(CN)Cc1ncnn1C
InChIInChI=1S/C9H16N4/c1-4-9(2,6-10)5-8-11-7-12-13(8)3/h4,7H,1,5-6,10H2,2-3H3
InChIKeyOGQQRZWJHRDPCV-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.51
Rot. Bonds4

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

2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine (PubChem CID 102640312) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine.

Molecular Properties

Compound Name2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine
PubChem CID102640312
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine
SMILESC=CC(C)(CN)Cc1ncnn1C
InChIInChI=1S/C9H16N4/c1-4-9(2,6-10)5-8-11-7-12-13(8)3/h4,7H,1,5-6,10H2,2-3H3
InChIKeyOGQQRZWJHRDPCV-UHFFFAOYSA-N
XLogP0.51
TPSA56.73 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 ≤ 50.51
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-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbut-3-en-1-amine
CID 102640345
1-amino-2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 66001850
2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 64673278
5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole
CID 66049188
methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-methyl-1,2,4-triazol-3-yl)propanoate
CID 106489590
2-methyl-N-(2-methylpropyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine
CID 102641469
2-(5-fluoro-2-pyridinyl)-1-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 83125748
ethane;5-ethyl-1-methyl-1,2,4-triazole
CID 164877506
2,2-dimethyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115689868
3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 104997860
N-[2-cyclopropyl-2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine
CID 83159530
[2-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]methanamine
CID 81010248

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine?
The IUPAC name of 2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine (CID 102640312) is 2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine.
What is the SMILES notation for 2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine?
The canonical SMILES for 2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine is C=CC(C)(CN)Cc1ncnn1C.
What is the InChIKey of 2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine?
The InChIKey is OGQQRZWJHRDPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-4-9(2,6-10)5-8-11-7-12-13(8)3/h4,7H,1,5-6,10H2,2-3H3.
What are the key properties of 2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine?
2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine has a molecular weight of 180.25 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine is sourced from PubChem (CID 102640312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).