2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol

C18H22FN5O — CID 129134627

IUPAC2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol
SMILESCc1cc(C)n2nc(CCCc3cc(NCCO)ccc3F)nc2n1
InChIInChI=1S/C18H22FN5O/c1-12-10-13(2)24-18(21-12)22-17(23-24)5-3-4-14-11-15(20-8-9-25)6-7-16(14)19/h6-7,10-11,20,25H,3-5,8-9H2,1-2H3
InChIKeyUTYYTHFAAHBAGN-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.46
Rot. Bonds7

About 2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol

2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol (PubChem CID 129134627) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol.

Molecular Properties

Compound Name2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol
PubChem CID129134627
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol
SMILESCc1cc(C)n2nc(CCCc3cc(NCCO)ccc3F)nc2n1
InChIInChI=1S/C18H22FN5O/c1-12-10-13(2)24-18(21-12)22-17(23-24)5-3-4-14-11-15(20-8-9-25)6-7-16(14)19/h6-7,10-11,20,25H,3-5,8-9H2,1-2H3
InChIKeyUTYYTHFAAHBAGN-UHFFFAOYSA-N
XLogP2.46
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol?
The IUPAC name of 2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol (CID 129134627) is 2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol.
What is the SMILES notation for 2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol?
The canonical SMILES for 2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol is Cc1cc(C)n2nc(CCCc3cc(NCCO)ccc3F)nc2n1.
What is the InChIKey of 2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol?
The InChIKey is UTYYTHFAAHBAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-12-10-13(2)24-18(21-12)22-17(23-24)5-3-4-14-11-15(20-8-9-25)6-7-16(14)19/h6-7,10-11,20,25H,3-5,8-9H2,1-2H3.
What are the key properties of 2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol?
2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol has a molecular weight of 343.41 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl]-4-fluoroanilino]ethanol is sourced from PubChem (CID 129134627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).