1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione

C24H19Cl2FN8O2 — CID 127051980

IUPAC1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1c(F)cn(Cc2cn(Cc3ccccc3Cl)nn2)c(=O)n1Cc1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C24H19Cl2FN8O2/c25-20-7-3-1-5-16(20)9-33-12-18(28-30-33)11-32-15-22(27)23(36)35(24(32)37)14-19-13-34(31-29-19)10-17-6-2-4-8-21(17)26/h1-8,12-13,15H,9-11,14H2
InChIKeyJFIWNERHTBWFAS-UHFFFAOYSA-N
MW541.37 g/mol
LogP2.83
Rot. Bonds8

About 1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione

1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 127051980) has the molecular formula C24H19Cl2FN8O2 and a molecular weight of 541.37 g/mol. Its IUPAC name is 1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione
PubChem CID127051980
Molecular FormulaC24H19Cl2FN8O2
Molecular Weight541.37 g/mol
Exact Mass540.10
IUPAC Name1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1c(F)cn(Cc2cn(Cc3ccccc3Cl)nn2)c(=O)n1Cc1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C24H19Cl2FN8O2/c25-20-7-3-1-5-16(20)9-33-12-18(28-30-33)11-32-15-22(27)23(36)35(24(32)37)14-19-13-34(31-29-19)10-17-6-2-4-8-21(17)26/h1-8,12-13,15H,9-11,14H2
InChIKeyJFIWNERHTBWFAS-UHFFFAOYSA-N
XLogP2.83
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione (CID 127051980) is 1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione is O=c1c(F)cn(Cc2cn(Cc3ccccc3Cl)nn2)c(=O)n1Cc1cn(Cc2ccccc2Cl)nn1.
What is the InChIKey of 1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is JFIWNERHTBWFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN8O2/c25-20-7-3-1-5-16(20)9-33-12-18(28-30-33)11-32-15-22(27)23(36)35(24(32)37)14-19-13-34(31-29-19)10-17-6-2-4-8-21(17)26/h1-8,12-13,15H,9-11,14H2.
What are the key properties of 1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione?
1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 541.37 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 127051980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).