4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol

C16H12F3N5O — CID 25105991

IUPAC4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol
SMILESCc1nc2ncnn2c(N)c1C#CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H12F3N5O/c1-10-12(13(20)24-14(23-10)21-9-22-24)7-8-15(25,16(17,18)19)11-5-3-2-4-6-11/h2-6,9,25H,20H2,1H3
InChIKeyZPYYTTPTYAJYGJ-UHFFFAOYSA-N
MW347.30 g/mol
LogP1.82
Rot. Bonds1

About 4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol

4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol (PubChem CID 25105991) has the molecular formula C16H12F3N5O and a molecular weight of 347.30 g/mol. Its IUPAC name is 4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol
PubChem CID25105991
Molecular FormulaC16H12F3N5O
Molecular Weight347.30 g/mol
Exact Mass347.10
IUPAC Name4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol
SMILESCc1nc2ncnn2c(N)c1C#CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H12F3N5O/c1-10-12(13(20)24-14(23-10)21-9-22-24)7-8-15(25,16(17,18)19)11-5-3-2-4-6-11/h2-6,9,25H,20H2,1H3
InChIKeyZPYYTTPTYAJYGJ-UHFFFAOYSA-N
XLogP1.82
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol?
The IUPAC name of 4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol (CID 25105991) is 4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol.
What is the SMILES notation for 4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol?
The canonical SMILES for 4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol is Cc1nc2ncnn2c(N)c1C#CC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol?
The InChIKey is ZPYYTTPTYAJYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O/c1-10-12(13(20)24-14(23-10)21-9-22-24)7-8-15(25,16(17,18)19)11-5-3-2-4-6-11/h2-6,9,25H,20H2,1H3.
What are the key properties of 4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol?
4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol has a molecular weight of 347.30 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol is sourced from PubChem (CID 25105991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).