N-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine

C13H24N4O — CID 79272218

IUPACN-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(C)n1C1CCCCC1
InChIInChI=1S/C13H24N4O/c1-11-15-16-13(10-14-8-9-18-2)17(11)12-6-4-3-5-7-12/h12,14H,3-10H2,1-2H3
InChIKeyMSMXJKQJTPPNOE-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.83
Rot. Bonds6

About N-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine

N-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine (PubChem CID 79272218) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is N-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine
PubChem CID79272218
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC NameN-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(C)n1C1CCCCC1
InChIInChI=1S/C13H24N4O/c1-11-15-16-13(10-14-8-9-18-2)17(11)12-6-4-3-5-7-12/h12,14H,3-10H2,1-2H3
InChIKeyMSMXJKQJTPPNOE-UHFFFAOYSA-N
XLogP1.83
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.83
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-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine (CID 79272218) is N-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine is COCCNCc1nnc(C)n1C1CCCCC1.
What is the InChIKey of N-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine?
The InChIKey is MSMXJKQJTPPNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-11-15-16-13(10-14-8-9-18-2)17(11)12-6-4-3-5-7-12/h12,14H,3-10H2,1-2H3.
What are the key properties of N-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine?
N-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine has a molecular weight of 252.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 79272218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).