ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate

C13H21ClN4O3 — CID 103109397

IUPACethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate
SMILESCCCC(C)NC(=O)Cn1nnc(C(=O)OCC)c1CCl
InChIInChI=1S/C13H21ClN4O3/c1-4-6-9(3)15-11(19)8-18-10(7-14)12(16-17-18)13(20)21-5-2/h9H,4-8H2,1-3H3,(H,15,19)
InChIKeyOMKSCBOHKONBDA-UHFFFAOYSA-N
MW316.79 g/mol
LogP1.50
Rot. Bonds8

About ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate

ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate (PubChem CID 103109397) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate
PubChem CID103109397
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC Nameethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate
SMILESCCCC(C)NC(=O)Cn1nnc(C(=O)OCC)c1CCl
InChIInChI=1S/C13H21ClN4O3/c1-4-6-9(3)15-11(19)8-18-10(7-14)12(16-17-18)13(20)21-5-2/h9H,4-8H2,1-3H3,(H,15,19)
InChIKeyOMKSCBOHKONBDA-UHFFFAOYSA-N
XLogP1.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate (CID 103109397) is ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate is CCCC(C)NC(=O)Cn1nnc(C(=O)OCC)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate?
The InChIKey is OMKSCBOHKONBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O3/c1-4-6-9(3)15-11(19)8-18-10(7-14)12(16-17-18)13(20)21-5-2/h9H,4-8H2,1-3H3,(H,15,19).
What are the key properties of ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate has a molecular weight of 316.79 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103109397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).