7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C18H11ClF4N6 — CID 142427005

IUPAC7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(F)cc3Cl)nc(N)n3cnnc23)cc(C(F)(F)F)n1
InChIInChI=1S/C18H11ClF4N6/c1-8-4-9(5-13(26-8)18(21,22)23)14-15(11-3-2-10(20)6-12(11)19)27-17(24)29-7-25-28-16(14)29/h2-7H,1H3,(H2,24,27)
InChIKeyHIMIMAKIQGAZMZ-UHFFFAOYSA-N
MW422.77 g/mol
LogP4.56
Rot. Bonds2

About 7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 142427005) has the molecular formula C18H11ClF4N6 and a molecular weight of 422.77 g/mol. Its IUPAC name is 7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID142427005
Molecular FormulaC18H11ClF4N6
Molecular Weight422.77 g/mol
Exact Mass422.07
IUPAC Name7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(F)cc3Cl)nc(N)n3cnnc23)cc(C(F)(F)F)n1
InChIInChI=1S/C18H11ClF4N6/c1-8-4-9(5-13(26-8)18(21,22)23)14-15(11-3-2-10(20)6-12(11)19)27-17(24)29-7-25-28-16(14)29/h2-7H,1H3,(H2,24,27)
InChIKeyHIMIMAKIQGAZMZ-UHFFFAOYSA-N
XLogP4.56
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.77
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 142427005) is 7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cc(-c2c(-c3ccc(F)cc3Cl)nc(N)n3cnnc23)cc(C(F)(F)F)n1.
What is the InChIKey of 7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is HIMIMAKIQGAZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N6/c1-8-4-9(5-13(26-8)18(21,22)23)14-15(11-3-2-10(20)6-12(11)19)27-17(24)29-7-25-28-16(14)29/h2-7H,1H3,(H2,24,27).
What are the key properties of 7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 422.77 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 142427005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).