N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C18H13ClF3N5O — CID 50800334

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2nc(-c3ccco3)nn2c(Nc2ccc(Cl)c(C(F)(F)F)c2)c1C
InChIInChI=1S/C18H13ClF3N5O/c1-9-10(2)23-17-25-15(14-4-3-7-28-14)26-27(17)16(9)24-11-5-6-13(19)12(8-11)18(20,21)22/h3-8,24H,1-2H3
InChIKeyREIZNYUBSBLLAQ-UHFFFAOYSA-N
MW407.78 g/mol
LogP5.42
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 50800334) has the molecular formula C18H13ClF3N5O and a molecular weight of 407.78 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID50800334
Molecular FormulaC18H13ClF3N5O
Molecular Weight407.78 g/mol
Exact Mass407.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2nc(-c3ccco3)nn2c(Nc2ccc(Cl)c(C(F)(F)F)c2)c1C
InChIInChI=1S/C18H13ClF3N5O/c1-9-10(2)23-17-25-15(14-4-3-7-28-14)26-27(17)16(9)24-11-5-6-13(19)12(8-11)18(20,21)22/h3-8,24H,1-2H3
InChIKeyREIZNYUBSBLLAQ-UHFFFAOYSA-N
XLogP5.42
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.78
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 50800334) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2nc(-c3ccco3)nn2c(Nc2ccc(Cl)c(C(F)(F)F)c2)c1C.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is REIZNYUBSBLLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O/c1-9-10(2)23-17-25-15(14-4-3-7-28-14)26-27(17)16(9)24-11-5-6-13(19)12(8-11)18(20,21)22/h3-8,24H,1-2H3.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 407.78 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 50800334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).