ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate

C12H20ClN3O4 — CID 103109469

IUPACethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(O)COC(C)C)c1CCl
InChIInChI=1S/C12H20ClN3O4/c1-4-19-12(18)11-10(5-13)16(15-14-11)6-9(17)7-20-8(2)3/h8-9,17H,4-7H2,1-3H3
InChIKeySBRYTQOGITVHMF-UHFFFAOYSA-N
MW305.76 g/mol
LogP0.98
Rot. Bonds8

About ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate

ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate (PubChem CID 103109469) has the molecular formula C12H20ClN3O4 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
PubChem CID103109469
Molecular FormulaC12H20ClN3O4
Molecular Weight305.76 g/mol
Exact Mass305.11
IUPAC Nameethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(O)COC(C)C)c1CCl
InChIInChI=1S/C12H20ClN3O4/c1-4-19-12(18)11-10(5-13)16(15-14-11)6-9(17)7-20-8(2)3/h8-9,17H,4-7H2,1-3H3
InChIKeySBRYTQOGITVHMF-UHFFFAOYSA-N
XLogP0.98
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-cyclopropyl-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate
CID 103107226
2-methylpropyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103113258
ethyl 1-(2-hydroxy-3-methoxypropyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108202
2-methoxyethyl 1-(2-hydroxy-3-propan-2-yloxypropyl)-5-methyltriazole-4-carboxylate
CID 103112175
1-(2-hydroxy-3-propan-2-yloxypropyl)-5-propyltriazole-4-carboxylic acid
CID 63987610
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103108903
ethyl 5-(chloromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 103109177
ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103109397
ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate
CID 103109303
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate (CID 103109469) is ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC(O)COC(C)C)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate?
The InChIKey is SBRYTQOGITVHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O4/c1-4-19-12(18)11-10(5-13)16(15-14-11)6-9(17)7-20-8(2)3/h8-9,17H,4-7H2,1-3H3.
What are the key properties of ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1-(2-hydroxy-3-propan-2-yloxypropyl)triazole-4-carboxylate is sourced from PubChem (CID 103109469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).