6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one

C14H11ClF3N3O2 — CID 166125302

IUPAC6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc(Cl)c(=O)n1C1CC1
InChIInChI=1S/C14H11ClF3N3O2/c1-23-10-6-7(14(16,17)18)2-5-9(10)12-20-19-11(15)13(22)21(12)8-3-4-8/h2,5-6,8H,3-4H2,1H3
InChIKeyDNKLVOUSNKFREY-UHFFFAOYSA-N
MW345.71 g/mol
LogP3.32
Rot. Bonds3

About 6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one

6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one (PubChem CID 166125302) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one
PubChem CID166125302
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC Name6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc(Cl)c(=O)n1C1CC1
InChIInChI=1S/C14H11ClF3N3O2/c1-23-10-6-7(14(16,17)18)2-5-9(10)12-20-19-11(15)13(22)21(12)8-3-4-8/h2,5-6,8H,3-4H2,1H3
InChIKeyDNKLVOUSNKFREY-UHFFFAOYSA-N
XLogP3.32
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one?
The IUPAC name of 6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one (CID 166125302) is 6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one?
The canonical SMILES for 6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one is COc1cc(C(F)(F)F)ccc1-c1nnc(Cl)c(=O)n1C1CC1.
What is the InChIKey of 6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one?
The InChIKey is DNKLVOUSNKFREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c1-23-10-6-7(14(16,17)18)2-5-9(10)12-20-19-11(15)13(22)21(12)8-3-4-8/h2,5-6,8H,3-4H2,1H3.
What are the key properties of 6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one?
6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one has a molecular weight of 345.71 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 166125302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).