[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate

C13H13Cl2N3O2 — CID 1475840

IUPAC[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C13H13Cl2N3O2/c1-8(2)13(19)20-7-9-6-18(17-16-9)10-3-4-11(14)12(15)5-10/h3-6,8H,7H2,1-2H3
InChIKeySJTDLPGUVFYOPB-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.27
Rot. Bonds4

About [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate

[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate (PubChem CID 1475840) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate
PubChem CID1475840
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C13H13Cl2N3O2/c1-8(2)13(19)20-7-9-6-18(17-16-9)10-3-4-11(14)12(15)5-10/h3-6,8H,7H2,1-2H3
InChIKeySJTDLPGUVFYOPB-UHFFFAOYSA-N
XLogP3.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate?
The IUPAC name of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate (CID 1475840) is [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate?
The canonical SMILES for [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate?
The InChIKey is SJTDLPGUVFYOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-8(2)13(19)20-7-9-6-18(17-16-9)10-3-4-11(14)12(15)5-10/h3-6,8H,7H2,1-2H3.
What are the key properties of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate?
[1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate has a molecular weight of 314.17 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)triazol-4-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 1475840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).