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

C18H13ClF2N6 — CID 142427006

IUPAC7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(Cl)cc3)nc(N)n3cnnc23)cc(C(F)F)n1
InChIInChI=1S/C18H13ClF2N6/c1-9-6-11(7-13(24-9)16(20)21)14-15(10-2-4-12(19)5-3-10)25-18(22)27-8-23-26-17(14)27/h2-8,16H,1H3,(H2,22,25)
InChIKeyZGEDUFUHGOFADQ-UHFFFAOYSA-N
MW386.79 g/mol
LogP4.33
Rot. Bonds3

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

7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 142427006) has the molecular formula C18H13ClF2N6 and a molecular weight of 386.79 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID142427006
Molecular FormulaC18H13ClF2N6
Molecular Weight386.79 g/mol
Exact Mass386.09
IUPAC Name7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(Cl)cc3)nc(N)n3cnnc23)cc(C(F)F)n1
InChIInChI=1S/C18H13ClF2N6/c1-9-6-11(7-13(24-9)16(20)21)14-15(10-2-4-12(19)5-3-10)25-18(22)27-8-23-26-17(14)27/h2-8,16H,1H3,(H2,22,25)
InChIKeyZGEDUFUHGOFADQ-UHFFFAOYSA-N
XLogP4.33
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of 7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 142427006) is 7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for 7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for 7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cc(-c2c(-c3ccc(Cl)cc3)nc(N)n3cnnc23)cc(C(F)F)n1.
What is the InChIKey of 7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is ZGEDUFUHGOFADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N6/c1-9-6-11(7-13(24-9)16(20)21)14-15(10-2-4-12(19)5-3-10)25-18(22)27-8-23-26-17(14)27/h2-8,16H,1H3,(H2,22,25).
What are the key properties of 7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 386.79 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-8-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 142427006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).