ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate

C11H16ClN7O2 — CID 103108956

IUPACethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
SMILESCCCn1nnnc1Cn1nnc(C(=O)OCC)c1CCl
InChIInChI=1S/C11H16ClN7O2/c1-3-5-18-9(13-15-17-18)7-19-8(6-12)10(14-16-19)11(20)21-4-2/h3-7H2,1-2H3
InChIKeyQNYAJFKMWCRGRZ-UHFFFAOYSA-N
MW313.75 g/mol
LogP0.64
Rot. Bonds7

About ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate

ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate (PubChem CID 103108956) has the molecular formula C11H16ClN7O2 and a molecular weight of 313.75 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
PubChem CID103108956
Molecular FormulaC11H16ClN7O2
Molecular Weight313.75 g/mol
Exact Mass313.11
IUPAC Nameethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
SMILESCCCn1nnnc1Cn1nnc(C(=O)OCC)c1CCl
InChIInChI=1S/C11H16ClN7O2/c1-3-5-18-9(13-15-17-18)7-19-8(6-12)10(14-16-19)11(20)21-4-2/h3-7H2,1-2H3
InChIKeyQNYAJFKMWCRGRZ-UHFFFAOYSA-N
XLogP0.64
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]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

methyl 5-propyl-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103113542
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
ethyl 1-(3-amino-3-oxopropyl)-5-(chloromethyl)triazole-4-carboxylate
CID 103108765
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 5-(chloromethyl)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
CID 103109444
ethyl 5-(chloromethyl)-1-[(3-methylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103109473
ethyl 5-(chloromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylate
CID 103109177
ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate
CID 103109303
ethyl 5-(chloromethyl)-1-[(2-chlorophenyl)methyl]triazole-4-carboxylate
CID 103109438
ethyl 5-(chloromethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 103109272
ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103109359
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109385

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate (CID 103108956) is ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate is CCCn1nnnc1Cn1nnc(C(=O)OCC)c1CCl.
What is the InChIKey of ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate?
The InChIKey is QNYAJFKMWCRGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN7O2/c1-3-5-18-9(13-15-17-18)7-19-8(6-12)10(14-16-19)11(20)21-4-2/h3-7H2,1-2H3.
What are the key properties of ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate?
ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate has a molecular weight of 313.75 g/mol, XLogP of 0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103108956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).