methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate

C14H27N4O5P — CID 170288871

IUPACmethyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate
SMILESCNC(=O)CCCCCn1cc(CCCCOP(=O)(O)OC)nn1
InChIInChI=1S/C14H27N4O5P/c1-15-14(19)9-4-3-6-10-18-12-13(16-17-18)8-5-7-11-23-24(20,21)22-2/h12H,3-11H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyJSFWEORZETVCNM-UHFFFAOYSA-N
MW362.37 g/mol
LogP1.67
Rot. Bonds13

About methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate

methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate (PubChem CID 170288871) has the molecular formula C14H27N4O5P and a molecular weight of 362.37 g/mol. Its IUPAC name is methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate.

Molecular Properties

Compound Namemethyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate
PubChem CID170288871
Molecular FormulaC14H27N4O5P
Molecular Weight362.37 g/mol
Exact Mass362.17
IUPAC Namemethyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate
SMILESCNC(=O)CCCCCn1cc(CCCCOP(=O)(O)OC)nn1
InChIInChI=1S/C14H27N4O5P/c1-15-14(19)9-4-3-6-10-18-12-13(16-17-18)8-5-7-11-23-24(20,21)22-2/h12H,3-11H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyJSFWEORZETVCNM-UHFFFAOYSA-N
XLogP1.67
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(6-amino-6-oxohexyl)triazol-4-yl]butyl dihydrogen phosphate
CID 170289049
3-[1-(3-aminopropyl)triazol-4-yl]-N-methylpropanamide
CID 139444913
4-[1-[3-[hydroxy-[hydroxy-[hydroxy-[[(2R,5S)-3-hydroxy-5-methyloxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxypropyl]triazol-4-yl]butyl methyl hydrogen phosphate
CID 148804761
ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate
CID 159521353
2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate
CID 172570739
N-octan-4-yl-6-[4-(6-pentan-2-yloxyhexyl)triazol-1-yl]hexanamide
CID 155148465
ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole
CID 155739820
2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
CID 106209353
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea
CID 170621416

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate?
The IUPAC name of methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate (CID 170288871) is methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate.
What is the SMILES notation for methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate?
The canonical SMILES for methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate is CNC(=O)CCCCCn1cc(CCCCOP(=O)(O)OC)nn1.
What is the InChIKey of methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate?
The InChIKey is JSFWEORZETVCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N4O5P/c1-15-14(19)9-4-3-6-10-18-12-13(16-17-18)8-5-7-11-23-24(20,21)22-2/h12H,3-11H2,1-2H3,(H,15,19)(H,20,21).
What are the key properties of methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate?
methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate has a molecular weight of 362.37 g/mol, XLogP of 1.67, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[6-(methylamino)-6-oxohexyl]triazol-4-yl]butyl hydrogen phosphate is sourced from PubChem (CID 170288871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).