7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C18H11ClF3N5O — CID 58772839

IUPAC7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1n(Cc2ccc(C(F)(F)F)nc2)nc2cc(-c3ccc(Cl)cc3)ncn12
InChIInChI=1S/C18H11ClF3N5O/c19-13-4-2-12(3-5-13)14-7-16-25-27(17(28)26(16)10-24-14)9-11-1-6-15(23-8-11)18(20,21)22/h1-8,10H,9H2
InChIKeyWDACDHSDVPOCJN-UHFFFAOYSA-N
MW405.77 g/mol
LogP3.67
Rot. Bonds3

About 7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 58772839) has the molecular formula C18H11ClF3N5O and a molecular weight of 405.77 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID58772839
Molecular FormulaC18H11ClF3N5O
Molecular Weight405.77 g/mol
Exact Mass405.06
IUPAC Name7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1n(Cc2ccc(C(F)(F)F)nc2)nc2cc(-c3ccc(Cl)cc3)ncn12
InChIInChI=1S/C18H11ClF3N5O/c19-13-4-2-12(3-5-13)14-7-16-25-27(17(28)26(16)10-24-14)9-11-1-6-15(23-8-11)18(20,21)22/h1-8,10H,9H2
InChIKeyWDACDHSDVPOCJN-UHFFFAOYSA-N
XLogP3.67
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 58772839) is 7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1n(Cc2ccc(C(F)(F)F)nc2)nc2cc(-c3ccc(Cl)cc3)ncn12.
What is the InChIKey of 7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is WDACDHSDVPOCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N5O/c19-13-4-2-12(3-5-13)14-7-16-25-27(17(28)26(16)10-24-14)9-11-1-6-15(23-8-11)18(20,21)22/h1-8,10H,9H2.
What are the key properties of 7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 405.77 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 58772839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).