[5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine

C15H21ClN4O — CID 94944035

IUPAC[5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
SMILESCCCCCn1nnc(CN)c1COc1ccccc1Cl
InChIInChI=1S/C15H21ClN4O/c1-2-3-6-9-20-14(13(10-17)18-19-20)11-21-15-8-5-4-7-12(15)16/h4-5,7-8H,2-3,6,9-11,17H2,1H3
InChIKeyJRHQRZHHBBVIGI-UHFFFAOYSA-N
MW308.81 g/mol
LogP3.16
Rot. Bonds8

About [5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine

[5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine (PubChem CID 94944035) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is [5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
PubChem CID94944035
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name[5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
SMILESCCCCCn1nnc(CN)c1COc1ccccc1Cl
InChIInChI=1S/C15H21ClN4O/c1-2-3-6-9-20-14(13(10-17)18-19-20)11-21-15-8-5-4-7-12(15)16/h4-5,7-8H,2-3,6,9-11,17H2,1H3
InChIKeyJRHQRZHHBBVIGI-UHFFFAOYSA-N
XLogP3.16
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.16
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 [5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine?
The IUPAC name of [5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine (CID 94944035) is [5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine.
What is the SMILES notation for [5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine?
The canonical SMILES for [5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine is CCCCCn1nnc(CN)c1COc1ccccc1Cl.
What is the InChIKey of [5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine?
The InChIKey is JRHQRZHHBBVIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-2-3-6-9-20-14(13(10-17)18-19-20)11-21-15-8-5-4-7-12(15)16/h4-5,7-8H,2-3,6,9-11,17H2,1H3.
What are the key properties of [5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine?
[5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine has a molecular weight of 308.81 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chlorophenoxy)methyl]-1-pentyltriazol-4-yl]methanamine is sourced from PubChem (CID 94944035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).