(2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol

C15H17N5O — CID 95900420

IUPAC(2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1cc(-c2ccccc2)nc2ncnn12
InChIInChI=1S/C15H17N5O/c1-2-12(9-21)18-14-8-13(11-6-4-3-5-7-11)19-15-16-10-17-20(14)15/h3-8,10,12,18,21H,2,9H2,1H3/t12-/m0/s1
InChIKeyGLDXHTNTJIHMSH-LBPRGKRZSA-N
MW283.33 g/mol
LogP1.97
Rot. Bonds5

About (2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol

(2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol (PubChem CID 95900420) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol
PubChem CID95900420
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC Name(2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1cc(-c2ccccc2)nc2ncnn12
InChIInChI=1S/C15H17N5O/c1-2-12(9-21)18-14-8-13(11-6-4-3-5-7-11)19-15-16-10-17-20(14)15/h3-8,10,12,18,21H,2,9H2,1H3/t12-/m0/s1
InChIKeyGLDXHTNTJIHMSH-LBPRGKRZSA-N
XLogP1.97
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol?
The IUPAC name of (2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol (CID 95900420) is (2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol?
The canonical SMILES for (2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol is CC[C@@H](CO)Nc1cc(-c2ccccc2)nc2ncnn12.
What is the InChIKey of (2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol?
The InChIKey is GLDXHTNTJIHMSH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N5O/c1-2-12(9-21)18-14-8-13(11-6-4-3-5-7-11)19-15-16-10-17-20(14)15/h3-8,10,12,18,21H,2,9H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol?
(2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol has a molecular weight of 283.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]butan-1-ol is sourced from PubChem (CID 95900420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).