N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine

C12H22N4O — CID 79270074

IUPACN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1nncn1C1CCCCC1
InChIInChI=1S/C12H22N4O/c1-17-8-7-13-9-12-15-14-10-16(12)11-5-3-2-4-6-11/h10-11,13H,2-9H2,1H3
InChIKeyPDUYXQKCOWFGHW-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.52
Rot. Bonds6

About N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine

N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine (PubChem CID 79270074) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine
PubChem CID79270074
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1nncn1C1CCCCC1
InChIInChI=1S/C12H22N4O/c1-17-8-7-13-9-12-15-14-10-16(12)11-5-3-2-4-6-11/h10-11,13H,2-9H2,1H3
InChIKeyPDUYXQKCOWFGHW-UHFFFAOYSA-N
XLogP1.52
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.52
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-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine (CID 79270074) is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine is COCCNCc1nncn1C1CCCCC1.
What is the InChIKey of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine?
The InChIKey is PDUYXQKCOWFGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-17-8-7-13-9-12-15-14-10-16(12)11-5-3-2-4-6-11/h10-11,13H,2-9H2,1H3.
What are the key properties of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine?
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine has a molecular weight of 238.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 79270074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).