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

C15H25N5 — CID 66403914

IUPACN-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2ncnn2CC(C)C)c1
InChIInChI=1S/C15H25N5/c1-4-6-16-8-14-5-7-19(10-14)11-15-17-12-18-20(15)9-13(2)3/h5,7,10,12-13,16H,4,6,8-9,11H2,1-3H3
InChIKeyUQFLEOSNIIDPFB-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.28
Rot. Bonds8

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

N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 66403914) has the molecular formula C15H25N5 and a molecular weight of 275.40 g/mol. Its IUPAC name is N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine
PubChem CID66403914
Molecular FormulaC15H25N5
Molecular Weight275.40 g/mol
Exact Mass275.21
IUPAC NameN-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2ncnn2CC(C)C)c1
InChIInChI=1S/C15H25N5/c1-4-6-16-8-14-5-7-19(10-14)11-15-17-12-18-20(15)9-13(2)3/h5,7,10,12-13,16H,4,6,8-9,11H2,1-3H3
InChIKeyUQFLEOSNIIDPFB-UHFFFAOYSA-N
XLogP2.28
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine (CID 66403914) is N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(Cc2ncnn2CC(C)C)c1.
What is the InChIKey of N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is UQFLEOSNIIDPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5/c1-4-6-16-8-14-5-7-19(10-14)11-15-17-12-18-20(15)9-13(2)3/h5,7,10,12-13,16H,4,6,8-9,11H2,1-3H3.
What are the key properties of N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine?
N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 275.40 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 66403914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).