methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate

C11H7ClF3N3O2 — CID 141281309

IUPACmethyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C11H7ClF3N3O2/c1-20-10(19)8-5-18(17-16-8)9-3-2-6(4-7(9)12)11(13,14)15/h2-5H,1H3
InChIKeyHTEMLXDYQSFLEO-UHFFFAOYSA-N
MW305.64 g/mol
LogP2.73
Rot. Bonds2

About methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate

methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate (PubChem CID 141281309) has the molecular formula C11H7ClF3N3O2 and a molecular weight of 305.64 g/mol. Its IUPAC name is methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate
PubChem CID141281309
Molecular FormulaC11H7ClF3N3O2
Molecular Weight305.64 g/mol
Exact Mass305.02
IUPAC Namemethyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2Cl)nn1
InChIInChI=1S/C11H7ClF3N3O2/c1-20-10(19)8-5-18(17-16-8)9-3-2-6(4-7(9)12)11(13,14)15/h2-5H,1H3
InChIKeyHTEMLXDYQSFLEO-UHFFFAOYSA-N
XLogP2.73
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate (CID 141281309) is methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate is COC(=O)c1cn(-c2ccc(C(F)(F)F)cc2Cl)nn1.
What is the InChIKey of methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate?
The InChIKey is HTEMLXDYQSFLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O2/c1-20-10(19)8-5-18(17-16-8)9-3-2-6(4-7(9)12)11(13,14)15/h2-5H,1H3.
What are the key properties of methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate?
methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate has a molecular weight of 305.64 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carboxylate is sourced from PubChem (CID 141281309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).