N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine

C11H18N6 — CID 114204464

IUPACN-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCn2ccnn2)cn1
InChIInChI=1S/C11H18N6/c1-2-3-12-8-11-9-16(10-13-11)6-7-17-5-4-14-15-17/h4-5,9-10,12H,2-3,6-8H2,1H3
InChIKeyNUTGRQBARFDJTH-UHFFFAOYSA-N
MW234.31 g/mol
LogP0.67
Rot. Bonds7

About N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine

N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine (PubChem CID 114204464) has the molecular formula C11H18N6 and a molecular weight of 234.31 g/mol. Its IUPAC name is N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine
PubChem CID114204464
Molecular FormulaC11H18N6
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC NameN-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCn2ccnn2)cn1
InChIInChI=1S/C11H18N6/c1-2-3-12-8-11-9-16(10-13-11)6-7-17-5-4-14-15-17/h4-5,9-10,12H,2-3,6-8H2,1H3
InChIKeyNUTGRQBARFDJTH-UHFFFAOYSA-N
XLogP0.67
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine (CID 114204464) is N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCn2ccnn2)cn1.
What is the InChIKey of N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine?
The InChIKey is NUTGRQBARFDJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6/c1-2-3-12-8-11-9-16(10-13-11)6-7-17-5-4-14-15-17/h4-5,9-10,12H,2-3,6-8H2,1H3.
What are the key properties of N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine has a molecular weight of 234.31 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(triazol-1-yl)ethyl]imidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 114204464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).