N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine

C12H24N4O — CID 104649613

IUPACN-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCOCCCCn1ncnc1CNCC(C)C
InChIInChI=1S/C12H24N4O/c1-11(2)8-13-9-12-14-10-15-16(12)6-4-5-7-17-3/h10-11,13H,4-9H2,1-3H3
InChIKeyJGZMDAYTUYQWMO-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.45
Rot. Bonds9

About N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine

N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 104649613) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID104649613
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC NameN-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCOCCCCn1ncnc1CNCC(C)C
InChIInChI=1S/C12H24N4O/c1-11(2)8-13-9-12-14-10-15-16(12)6-4-5-7-17-3/h10-11,13H,4-9H2,1-3H3
InChIKeyJGZMDAYTUYQWMO-UHFFFAOYSA-N
XLogP1.45
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.45
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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Related Compounds

2-methoxy-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 102698035
2-methyl-N-[[2-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 106730602
2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 102698021
N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine
CID 104649983
2-methyl-N-[[2-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 82872224
2,3-dimethyl-N-(2-methylpropyl)-4-(2-propyl-1,2,4-triazol-3-yl)butan-1-amine
CID 81017156
2,2-difluoro-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 115406742
N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-yloxybutan-1-amine
CID 106010104
4-(2-ethyl-1,2,4-triazol-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81017782
[2-[3-(2-methoxyethoxy)propyl]-1,2,4-triazol-3-yl]methanamine
CID 103412848
2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
CID 107155976
N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114349033

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (CID 104649613) is N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is COCCCCn1ncnc1CNCC(C)C.
What is the InChIKey of N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is JGZMDAYTUYQWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-11(2)8-13-9-12-14-10-15-16(12)6-4-5-7-17-3/h10-11,13H,4-9H2,1-3H3.
What are the key properties of N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 240.35 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxybutyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 104649613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).