2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine

C12H22N4 — CID 114477234

IUPAC2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
SMILESC=C(C)CCn1cnc(CNC(C)(C)C)n1
InChIInChI=1S/C12H22N4/c1-10(2)6-7-16-9-13-11(15-16)8-14-12(3,4)5/h9,14H,1,6-8H2,2-5H3
InChIKeyOBIOGKTVLJNNJH-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.13
Rot. Bonds5

About 2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine

2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine (PubChem CID 114477234) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
PubChem CID114477234
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
SMILESC=C(C)CCn1cnc(CNC(C)(C)C)n1
InChIInChI=1S/C12H22N4/c1-10(2)6-7-16-9-13-11(15-16)8-14-12(3,4)5/h9,14H,1,6-8H2,2-5H3
InChIKeyOBIOGKTVLJNNJH-UHFFFAOYSA-N
XLogP2.13
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine (CID 114477234) is 2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine is C=C(C)CCn1cnc(CNC(C)(C)C)n1.
What is the InChIKey of 2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The InChIKey is OBIOGKTVLJNNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-10(2)6-7-16-9-13-11(15-16)8-14-12(3,4)5/h9,14H,1,6-8H2,2-5H3.
What are the key properties of 2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine?
2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine has a molecular weight of 222.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 114477234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).