4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one

C21H16ClF2N5O — CID 167496159

IUPAC4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccc(F)cc2)n(Cc2cc(-c3ncc(F)cn3)ccc2Cl)c1=O
InChIInChI=1S/C21H16ClF2N5O/c1-28-21(30)29(19(27-28)8-13-2-5-16(23)6-3-13)12-15-9-14(4-7-18(15)22)20-25-10-17(24)11-26-20/h2-7,9-11H,8,12H2,1H3
InChIKeyJBKCKFROZWAJDU-UHFFFAOYSA-N
MW427.84 g/mol
LogP3.61
Rot. Bonds5

About 4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one

4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 167496159) has the molecular formula C21H16ClF2N5O and a molecular weight of 427.84 g/mol. Its IUPAC name is 4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID167496159
Molecular FormulaC21H16ClF2N5O
Molecular Weight427.84 g/mol
Exact Mass427.10
IUPAC Name4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2ccc(F)cc2)n(Cc2cc(-c3ncc(F)cn3)ccc2Cl)c1=O
InChIInChI=1S/C21H16ClF2N5O/c1-28-21(30)29(19(27-28)8-13-2-5-16(23)6-3-13)12-15-9-14(4-7-18(15)22)20-25-10-17(24)11-26-20/h2-7,9-11H,8,12H2,1H3
InChIKeyJBKCKFROZWAJDU-UHFFFAOYSA-N
XLogP3.61
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one (CID 167496159) is 4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(Cc2ccc(F)cc2)n(Cc2cc(-c3ncc(F)cn3)ccc2Cl)c1=O.
What is the InChIKey of 4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is JBKCKFROZWAJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O/c1-28-21(30)29(19(27-28)8-13-2-5-16(23)6-3-13)12-15-9-14(4-7-18(15)22)20-25-10-17(24)11-26-20/h2-7,9-11H,8,12H2,1H3.
What are the key properties of 4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one?
4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 427.84 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167496159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).