N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine

C12H24N4O2 — CID 113463774

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine
SMILESCOCCOCCCCNCc1nnc(C)n1C
InChIInChI=1S/C12H24N4O2/c1-11-14-15-12(16(11)2)10-13-6-4-5-7-18-9-8-17-3/h13H,4-10H2,1-3H3
InChIKeyPFEILEQKCSHNOE-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.66
Rot. Bonds10

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine (PubChem CID 113463774) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine
PubChem CID113463774
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine
SMILESCOCCOCCCCNCc1nnc(C)n1C
InChIInChI=1S/C12H24N4O2/c1-11-14-15-12(16(11)2)10-13-6-4-5-7-18-9-8-17-3/h13H,4-10H2,1-3H3
InChIKeyPFEILEQKCSHNOE-UHFFFAOYSA-N
XLogP0.66
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.66
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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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-methylsulfanylhexan-1-amine
CID 114125708
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine
CID 60975960
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentan-2-ol
CID 106131673
2-cyclopentyloxy-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 63828555
1-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 43524641
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylethanamine
CID 63966644
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115641598
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 115600667
N-[(2,6-dimethylphenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115897809
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63243673
3-(methoxymethyl)-4,5-dimethyl-1,2,4-triazole
CID 58259870
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79359001

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine (CID 113463774) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine is COCCOCCCCNCc1nnc(C)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
The InChIKey is PFEILEQKCSHNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2/c1-11-14-15-12(16(11)2)10-13-6-4-5-7-18-9-8-17-3/h13H,4-10H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine has a molecular weight of 256.35 g/mol, XLogP of 0.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyethoxy)butan-1-amine is sourced from PubChem (CID 113463774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).