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

C12H19ClN4O3 — CID 103108903

IUPACethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NC(C)CC)c1CCl
InChIInChI=1S/C12H19ClN4O3/c1-4-8(3)14-10(18)7-17-9(6-13)11(15-16-17)12(19)20-5-2/h8H,4-7H2,1-3H3,(H,14,18)
InChIKeySUIUWXMFWUZXRJ-UHFFFAOYSA-N
MW302.76 g/mol
LogP1.11
Rot. Bonds7

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

ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate (PubChem CID 103108903) has the molecular formula C12H19ClN4O3 and a molecular weight of 302.76 g/mol. Its IUPAC name is ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate
PubChem CID103108903
Molecular FormulaC12H19ClN4O3
Molecular Weight302.76 g/mol
Exact Mass302.11
IUPAC Nameethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NC(C)CC)c1CCl
InChIInChI=1S/C12H19ClN4O3/c1-4-8(3)14-10(18)7-17-9(6-13)11(15-16-17)12(19)20-5-2/h8H,4-7H2,1-3H3,(H,14,18)
InChIKeySUIUWXMFWUZXRJ-UHFFFAOYSA-N
XLogP1.11
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate 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

ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103109397
ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103108731
ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109457
ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
CID 103109060
1-[2-(butan-2-ylamino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62061079
prop-2-enyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103114174
ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103111202
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103105822
ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103109469
ethyl 5-(chloromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 103109177
5-(2-aminoethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103119270

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate (CID 103108903) is ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC(=O)NC(C)CC)c1CCl.
What is the InChIKey of ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate?
The InChIKey is SUIUWXMFWUZXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O3/c1-4-8(3)14-10(18)7-17-9(6-13)11(15-16-17)12(19)20-5-2/h8H,4-7H2,1-3H3,(H,14,18).
What are the key properties of ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate?
ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate has a molecular weight of 302.76 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate is sourced from PubChem (CID 103108903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).