1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine

C14H9ClF3N3O — CID 170685591

IUPAC1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc(Cl)c2cccn12
InChIInChI=1S/C14H9ClF3N3O/c1-22-11-7-8(14(16,17)18)4-5-9(11)13-20-19-12(15)10-3-2-6-21(10)13/h2-7H,1H3
InChIKeyMABCGLJROHZCAM-UHFFFAOYSA-N
MW327.69 g/mol
LogP4.08
Rot. Bonds2

About 1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine

1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine (PubChem CID 170685591) has the molecular formula C14H9ClF3N3O and a molecular weight of 327.69 g/mol. Its IUPAC name is 1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine.

Molecular Properties

Compound Name1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine
PubChem CID170685591
Molecular FormulaC14H9ClF3N3O
Molecular Weight327.69 g/mol
Exact Mass327.04
IUPAC Name1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc(Cl)c2cccn12
InChIInChI=1S/C14H9ClF3N3O/c1-22-11-7-8(14(16,17)18)4-5-9(11)13-20-19-12(15)10-3-2-6-21(10)13/h2-7H,1H3
InChIKeyMABCGLJROHZCAM-UHFFFAOYSA-N
XLogP4.08
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.69
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine?
The IUPAC name of 1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine (CID 170685591) is 1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine.
What is the SMILES notation for 1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine?
The canonical SMILES for 1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine is COc1cc(C(F)(F)F)ccc1-c1nnc(Cl)c2cccn12.
What is the InChIKey of 1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine?
The InChIKey is MABCGLJROHZCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O/c1-22-11-7-8(14(16,17)18)4-5-9(11)13-20-19-12(15)10-3-2-6-21(10)13/h2-7H,1H3.
What are the key properties of 1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine?
1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine has a molecular weight of 327.69 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-methoxy-4-(trifluoromethyl)phenyl]pyrrolo[1,2-d][1,2,4]triazine is sourced from PubChem (CID 170685591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).