[1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate

C14H16ClN3O2 — CID 1475818

IUPAC[1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C14H16ClN3O2/c1-14(2,3)13(19)20-9-11-8-18(17-16-11)12-6-4-10(15)5-7-12/h4-8H,9H2,1-3H3
InChIKeyNEKPNXOTAQDEQZ-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.01
Rot. Bonds3

About [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate

[1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 1475818) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID1475818
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name[1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C14H16ClN3O2/c1-14(2,3)13(19)20-9-11-8-18(17-16-11)12-6-4-10(15)5-7-12/h4-8H,9H2,1-3H3
InChIKeyNEKPNXOTAQDEQZ-UHFFFAOYSA-N
XLogP3.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate (CID 1475818) is [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NEKPNXOTAQDEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-14(2,3)13(19)20-9-11-8-18(17-16-11)12-6-4-10(15)5-7-12/h4-8H,9H2,1-3H3.
What are the key properties of [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate?
[1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 293.75 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)triazol-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 1475818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).