ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate

C13H21ClN4O3 — CID 103109457

IUPACethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)C(=O)NC(C)CC)c1CCl
InChIInChI=1S/C13H21ClN4O3/c1-5-8(3)15-12(19)9(4)18-10(7-14)11(16-17-18)13(20)21-6-2/h8-9H,5-7H2,1-4H3,(H,15,19)
InChIKeyKIFGMCSMZPJERE-UHFFFAOYSA-N
MW316.79 g/mol
LogP1.67
Rot. Bonds7

About ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate

ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate (PubChem CID 103109457) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate
PubChem CID103109457
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC Nameethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)C(=O)NC(C)CC)c1CCl
InChIInChI=1S/C13H21ClN4O3/c1-5-8(3)15-12(19)9(4)18-10(7-14)11(16-17-18)13(20)21-6-2/h8-9H,5-7H2,1-4H3,(H,15,19)
InChIKeyKIFGMCSMZPJERE-UHFFFAOYSA-N
XLogP1.67
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 51.67
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 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate (CID 103109457) is ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(C(C)C(=O)NC(C)CC)c1CCl.
What is the InChIKey of ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate?
The InChIKey is KIFGMCSMZPJERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O3/c1-5-8(3)15-12(19)9(4)18-10(7-14)11(16-17-18)13(20)21-6-2/h8-9H,5-7H2,1-4H3,(H,15,19).
What are the key properties of ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate?
ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate has a molecular weight of 316.79 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate is sourced from PubChem (CID 103109457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).