methyl 6-(2H-triazole-4-carbonylamino)hexanoate

C10H16N4O3 — CID 47336093

IUPACmethyl 6-(2H-triazole-4-carbonylamino)hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cn[nH]n1
InChIInChI=1S/C10H16N4O3/c1-17-9(15)5-3-2-4-6-11-10(16)8-7-12-14-13-8/h7H,2-6H2,1H3,(H,11,16)(H,12,13,14)
InChIKeySRNAWVGXTNWNJV-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.27
Rot. Bonds7

About methyl 6-(2H-triazole-4-carbonylamino)hexanoate

methyl 6-(2H-triazole-4-carbonylamino)hexanoate (PubChem CID 47336093) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 6-(2H-triazole-4-carbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2H-triazole-4-carbonylamino)hexanoate
PubChem CID47336093
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Namemethyl 6-(2H-triazole-4-carbonylamino)hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cn[nH]n1
InChIInChI=1S/C10H16N4O3/c1-17-9(15)5-3-2-4-6-11-10(16)8-7-12-14-13-8/h7H,2-6H2,1H3,(H,11,16)(H,12,13,14)
InChIKeySRNAWVGXTNWNJV-UHFFFAOYSA-N
XLogP0.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoate
CID 86848865
N-(4-chlorobutyl)-2H-triazole-4-carboxamide
CID 106845435
N-propyl-2H-triazole-4-carboxamide
CID 54219715
N-(3-formamidopropyl)-2H-triazole-4-carboxamide
CID 110475421
N-[3-(2-methylpropoxy)propyl]-2H-triazole-4-carboxamide
CID 47338201
N-[(E)-pent-3-enyl]-2H-triazole-4-carboxamide
CID 115628382
methyl 6-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]hexanoate
CID 43623233
methyl 6-[(1,5-dimethylpyrazole-3-carbonyl)amino]hexanoate
CID 113225419
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate
CID 47061209
methyl 6-(1H-indazole-6-carbonylamino)hexanoate
CID 43423425
methyl 3-oxo-3-(2H-triazol-4-yl)propanoate
CID 82652977

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2H-triazole-4-carbonylamino)hexanoate?
The IUPAC name of methyl 6-(2H-triazole-4-carbonylamino)hexanoate (CID 47336093) is methyl 6-(2H-triazole-4-carbonylamino)hexanoate.
What is the SMILES notation for methyl 6-(2H-triazole-4-carbonylamino)hexanoate?
The canonical SMILES for methyl 6-(2H-triazole-4-carbonylamino)hexanoate is COC(=O)CCCCCNC(=O)c1cn[nH]n1.
What is the InChIKey of methyl 6-(2H-triazole-4-carbonylamino)hexanoate?
The InChIKey is SRNAWVGXTNWNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-17-9(15)5-3-2-4-6-11-10(16)8-7-12-14-13-8/h7H,2-6H2,1H3,(H,11,16)(H,12,13,14).
What are the key properties of methyl 6-(2H-triazole-4-carbonylamino)hexanoate?
methyl 6-(2H-triazole-4-carbonylamino)hexanoate has a molecular weight of 240.26 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2H-triazole-4-carbonylamino)hexanoate is sourced from PubChem (CID 47336093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).