methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate

C12H20N4O3 — CID 43423421

IUPACmethyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCn1cncn1
InChIInChI=1S/C12H20N4O3/c1-19-12(18)5-3-2-4-7-14-11(17)6-8-16-10-13-9-15-16/h9-10H,2-8H2,1H3,(H,14,17)
InChIKeyURWOJGRWSZLBNE-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.52
Rot. Bonds9

About methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate

methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate (PubChem CID 43423421) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate
PubChem CID43423421
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Namemethyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCn1cncn1
InChIInChI=1S/C12H20N4O3/c1-19-12(18)5-3-2-4-7-14-11(17)6-8-16-10-13-9-15-16/h9-10H,2-8H2,1H3,(H,14,17)
InChIKeyURWOJGRWSZLBNE-UHFFFAOYSA-N
XLogP0.52
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.52
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

methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride
CID 51051880
N-[2-(2-methoxyethylamino)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 82994001
N-[3-(2-hydroxyethoxy)propyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 113364762
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
N-(3-hydroxypropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 110899828
N-[(2R)-2-hydroxypropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 83032454
N-(2-amino-2-methylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 81483875
N-(2-aminopropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63733343
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate
CID 22088707
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate?
The IUPAC name of methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate (CID 43423421) is methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate.
What is the SMILES notation for methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate?
The canonical SMILES for methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate is COC(=O)CCCCCNC(=O)CCn1cncn1.
What is the InChIKey of methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate?
The InChIKey is URWOJGRWSZLBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-19-12(18)5-3-2-4-7-14-11(17)6-8-16-10-13-9-15-16/h9-10H,2-8H2,1H3,(H,14,17).
What are the key properties of methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate?
methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate has a molecular weight of 268.32 g/mol, XLogP of 0.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate is sourced from PubChem (CID 43423421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).