(2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol

C15H16ClN5O — CID 11472597

IUPAC(2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol
SMILESCC[C@@H]([C@@H](C)O)n1nnc2c(Cl)nc(-c3ccccc3)nc21
InChIInChI=1S/C15H16ClN5O/c1-3-11(9(2)22)21-15-12(19-20-21)13(16)17-14(18-15)10-7-5-4-6-8-10/h4-9,11,22H,3H2,1-2H3/t9-,11+/m1/s1
InChIKeyLMUNEIWBXZYQOL-KOLCDFICSA-N
MW317.78 g/mol
LogP2.87
Rot. Bonds4

About (2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol

(2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol (PubChem CID 11472597) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is (2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol
PubChem CID11472597
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name(2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol
SMILESCC[C@@H]([C@@H](C)O)n1nnc2c(Cl)nc(-c3ccccc3)nc21
InChIInChI=1S/C15H16ClN5O/c1-3-11(9(2)22)21-15-12(19-20-21)13(16)17-14(18-15)10-7-5-4-6-8-10/h4-9,11,22H,3H2,1-2H3/t9-,11+/m1/s1
InChIKeyLMUNEIWBXZYQOL-KOLCDFICSA-N
XLogP2.87
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol?
The IUPAC name of (2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol (CID 11472597) is (2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol.
What is the SMILES notation for (2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol?
The canonical SMILES for (2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol is CC[C@@H]([C@@H](C)O)n1nnc2c(Cl)nc(-c3ccccc3)nc21.
What is the InChIKey of (2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol?
The InChIKey is LMUNEIWBXZYQOL-KOLCDFICSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-3-11(9(2)22)21-15-12(19-20-21)13(16)17-14(18-15)10-7-5-4-6-8-10/h4-9,11,22H,3H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of (2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol?
(2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol has a molecular weight of 317.78 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(7-chloro-5-phenyltriazolo[4,5-d]pyrimidin-3-yl)pentan-2-ol is sourced from PubChem (CID 11472597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).