6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C17H18ClFN6O — CID 142496483

IUPAC6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C)c(N3CCN(c4ccc(Cl)c(F)c4)CC3)c(=O)n2[nH]1
InChIInChI=1S/C17H18ClFN6O/c1-10-15(16(26)25-17(20-10)21-11(2)22-25)24-7-5-23(6-8-24)12-3-4-13(18)14(19)9-12/h3-4,9H,5-8H2,1-2H3,(H,20,21,22)
InChIKeySDWXJVOGDSSKEI-UHFFFAOYSA-N
MW376.82 g/mol
LogP2.15
Rot. Bonds2

About 6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 142496483) has the molecular formula C17H18ClFN6O and a molecular weight of 376.82 g/mol. Its IUPAC name is 6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID142496483
Molecular FormulaC17H18ClFN6O
Molecular Weight376.82 g/mol
Exact Mass376.12
IUPAC Name6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C)c(N3CCN(c4ccc(Cl)c(F)c4)CC3)c(=O)n2[nH]1
InChIInChI=1S/C17H18ClFN6O/c1-10-15(16(26)25-17(20-10)21-11(2)22-25)24-7-5-23(6-8-24)12-3-4-13(18)14(19)9-12/h3-4,9H,5-8H2,1-2H3,(H,20,21,22)
InChIKeySDWXJVOGDSSKEI-UHFFFAOYSA-N
XLogP2.15
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 142496483) is 6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(C)c(N3CCN(c4ccc(Cl)c(F)c4)CC3)c(=O)n2[nH]1.
What is the InChIKey of 6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SDWXJVOGDSSKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O/c1-10-15(16(26)25-17(20-10)21-11(2)22-25)24-7-5-23(6-8-24)12-3-4-13(18)14(19)9-12/h3-4,9H,5-8H2,1-2H3,(H,20,21,22).
What are the key properties of 6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 376.82 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 142496483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).