ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate

C10H16ClN3O2S — CID 103109303

IUPACethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCSC)c1CCl
InChIInChI=1S/C10H16ClN3O2S/c1-3-16-10(15)9-8(7-11)14(13-12-9)5-4-6-17-2/h3-7H2,1-2H3
InChIKeyUYYDZVGTOVCQKH-UHFFFAOYSA-N
MW277.78 g/mol
LogP1.95
Rot. Bonds7

About ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate

ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate (PubChem CID 103109303) has the molecular formula C10H16ClN3O2S and a molecular weight of 277.78 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate
PubChem CID103109303
Molecular FormulaC10H16ClN3O2S
Molecular Weight277.78 g/mol
Exact Mass277.07
IUPAC Nameethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCSC)c1CCl
InChIInChI=1S/C10H16ClN3O2S/c1-3-16-10(15)9-8(7-11)14(13-12-9)5-4-6-17-2/h3-7H2,1-2H3
InChIKeyUYYDZVGTOVCQKH-UHFFFAOYSA-N
XLogP1.95
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(chloromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 103109177
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
ethyl 1-(2-tert-butylsulfonylethyl)-5-(chloromethyl)triazole-4-carboxylate
CID 106729310
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
ethyl 5-(chloromethyl)-1-[(3-methylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103109473
ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103108956
ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103108731

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate (CID 103109303) is ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCCSC)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate?
The InChIKey is UYYDZVGTOVCQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2S/c1-3-16-10(15)9-8(7-11)14(13-12-9)5-4-6-17-2/h3-7H2,1-2H3.
What are the key properties of ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate has a molecular weight of 277.78 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 103109303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).