(4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate

C14H11ClF3N3O2 — CID 91649843

IUPAC(4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate
SMILESO=C(OCc1nncn1C1CC1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C14H11ClF3N3O2/c15-10-4-8(3-9(5-10)14(16,17)18)13(22)23-6-12-20-19-7-21(12)11-1-2-11/h3-5,7,11H,1-2,6H2
InChIKeyJZANKEVIZIBRQP-UHFFFAOYSA-N
MW345.71 g/mol
LogP3.64
Rot. Bonds4

About (4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate

(4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate (PubChem CID 91649843) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is (4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate
PubChem CID91649843
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC Name(4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate
SMILESO=C(OCc1nncn1C1CC1)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C14H11ClF3N3O2/c15-10-4-8(3-9(5-10)14(16,17)18)13(22)23-6-12-20-19-7-21(12)11-1-2-11/h3-5,7,11H,1-2,6H2
InChIKeyJZANKEVIZIBRQP-UHFFFAOYSA-N
XLogP3.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate?
The IUPAC name of (4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate (CID 91649843) is (4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate?
The canonical SMILES for (4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate is O=C(OCc1nncn1C1CC1)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of (4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate?
The InChIKey is JZANKEVIZIBRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c15-10-4-8(3-9(5-10)14(16,17)18)13(22)23-6-12-20-19-7-21(12)11-1-2-11/h3-5,7,11H,1-2,6H2.
What are the key properties of (4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate?
(4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate has a molecular weight of 345.71 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-1,2,4-triazol-3-yl)methyl 3-chloro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 91649843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).