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

C11H18N4 — CID 114477232

IUPACN-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
SMILESC=C(C)CCn1cnc(CNC2CC2)n1
InChIInChI=1S/C11H18N4/c1-9(2)5-6-15-8-13-11(14-15)7-12-10-3-4-10/h8,10,12H,1,3-7H2,2H3
InChIKeyJYQQZBHTPOTQJV-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.50
Rot. Bonds6

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

N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine (PubChem CID 114477232) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
PubChem CID114477232
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC NameN-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
SMILESC=C(C)CCn1cnc(CNC2CC2)n1
InChIInChI=1S/C11H18N4/c1-9(2)5-6-15-8-13-11(14-15)7-12-10-3-4-10/h8,10,12H,1,3-7H2,2H3
InChIKeyJYQQZBHTPOTQJV-UHFFFAOYSA-N
XLogP1.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.50
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 N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine (CID 114477232) is N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine is C=C(C)CCn1cnc(CNC2CC2)n1.
What is the InChIKey of N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The InChIKey is JYQQZBHTPOTQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4/c1-9(2)5-6-15-8-13-11(14-15)7-12-10-3-4-10/h8,10,12H,1,3-7H2,2H3.
What are the key properties of N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine has a molecular weight of 206.29 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 114477232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).