3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole

C19H20FN7O — CID 171999160

IUPAC3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole
SMILESCc1nc2ncnn2c(N2CCN(Cc3noc4cc(F)ccc34)CC2)c1C
InChIInChI=1S/C19H20FN7O/c1-12-13(2)23-19-21-11-22-27(19)18(12)26-7-5-25(6-8-26)10-16-15-4-3-14(20)9-17(15)28-24-16/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyRJEIJBWDISVZLL-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.34
Rot. Bonds3

About 3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole

3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole (PubChem CID 171999160) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is 3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole
PubChem CID171999160
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC Name3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole
SMILESCc1nc2ncnn2c(N2CCN(Cc3noc4cc(F)ccc34)CC2)c1C
InChIInChI=1S/C19H20FN7O/c1-12-13(2)23-19-21-11-22-27(19)18(12)26-7-5-25(6-8-26)10-16-15-4-3-14(20)9-17(15)28-24-16/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyRJEIJBWDISVZLL-UHFFFAOYSA-N
XLogP2.34
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole (CID 171999160) is 3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole is Cc1nc2ncnn2c(N2CCN(Cc3noc4cc(F)ccc34)CC2)c1C.
What is the InChIKey of 3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole?
The InChIKey is RJEIJBWDISVZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O/c1-12-13(2)23-19-21-11-22-27(19)18(12)26-7-5-25(6-8-26)10-16-15-4-3-14(20)9-17(15)28-24-16/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole?
3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole has a molecular weight of 381.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 171999160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).