5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C19H13ClF3N5O — CID 22332347

IUPAC5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESNc1nc2nc(-c3ccc(OCc4ccccc4Cl)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C19H13ClF3N5O/c20-14-4-2-1-3-12(14)10-29-13-7-5-11(6-8-13)15-9-16(19(21,22)23)28-18(25-15)26-17(24)27-28/h1-9H,10H2,(H2,24,27)
InChIKeyBBIRIUWUUGOMQC-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.62
Rot. Bonds4

About 5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 22332347) has the molecular formula C19H13ClF3N5O and a molecular weight of 419.79 g/mol. Its IUPAC name is 5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID22332347
Molecular FormulaC19H13ClF3N5O
Molecular Weight419.79 g/mol
Exact Mass419.08
IUPAC Name5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESNc1nc2nc(-c3ccc(OCc4ccccc4Cl)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C19H13ClF3N5O/c20-14-4-2-1-3-12(14)10-29-13-7-5-11(6-8-13)15-9-16(19(21,22)23)28-18(25-15)26-17(24)27-28/h1-9H,10H2,(H2,24,27)
InChIKeyBBIRIUWUUGOMQC-UHFFFAOYSA-N
XLogP4.62
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 22332347) is 5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Nc1nc2nc(-c3ccc(OCc4ccccc4Cl)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is BBIRIUWUUGOMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O/c20-14-4-2-1-3-12(14)10-29-13-7-5-11(6-8-13)15-9-16(19(21,22)23)28-18(25-15)26-17(24)27-28/h1-9H,10H2,(H2,24,27).
What are the key properties of 5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 419.79 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chlorophenyl)methoxy]phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 22332347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).