(3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol

C14H13ClN6O — CID 90397849

IUPAC(3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(c2ccc(-n3nnc4cnc(Cl)nc43)cc2)C1
InChIInChI=1S/C14H13ClN6O/c15-14-16-7-12-13(17-14)21(19-18-12)10-3-1-9(2-4-10)20-6-5-11(22)8-20/h1-4,7,11,22H,5-6,8H2/t11-/m1/s1
InChIKeyHRCXZUUGWKFJDX-LLVKDONJSA-N
MW316.75 g/mol
LogP1.43
Rot. Bonds2

About (3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol

(3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol (PubChem CID 90397849) has the molecular formula C14H13ClN6O and a molecular weight of 316.75 g/mol. Its IUPAC name is (3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol
PubChem CID90397849
Molecular FormulaC14H13ClN6O
Molecular Weight316.75 g/mol
Exact Mass316.08
IUPAC Name(3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(c2ccc(-n3nnc4cnc(Cl)nc43)cc2)C1
InChIInChI=1S/C14H13ClN6O/c15-14-16-7-12-13(17-14)21(19-18-12)10-3-1-9(2-4-10)20-6-5-11(22)8-20/h1-4,7,11,22H,5-6,8H2/t11-/m1/s1
InChIKeyHRCXZUUGWKFJDX-LLVKDONJSA-N
XLogP1.43
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine
CID 90389706
5-chloro-3-phenyltriazolo[4,5-d]pyrimidine
CID 14006342
trans-(1S,3S)-3-[[3-(4-pyrrolidin-1-ylphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90390098
(3S)-1-(6-bromo-3-pyridinyl)pyrrolidin-3-ol
CID 95731179
1-phenylpyrrolidin-3-ol
CID 11171152
(3R)-1-(6-tert-butyl-3-pyridinyl)pyrrolidin-3-ol
CID 171604045
3-(4-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 118659253
trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389737
(3R)-1-(3-chloroquinoxalin-2-yl)pyrrolidin-3-ol
CID 71649300
(3S)-1-(4-bromophenyl)pyrrolidin-3-ol
CID 67148437
(3S)-1-(2-aminopyrimidin-5-yl)pyrrolidin-3-ol
CID 89174477
1-(5-chloropyrimidin-2-yl)pyrrolidin-3-ol
CID 66569913

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol (CID 90397849) is (3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol is O[C@@H]1CCN(c2ccc(-n3nnc4cnc(Cl)nc43)cc2)C1.
What is the InChIKey of (3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol?
The InChIKey is HRCXZUUGWKFJDX-LLVKDONJSA-N. The full InChI is InChI=1S/C14H13ClN6O/c15-14-16-7-12-13(17-14)21(19-18-12)10-3-1-9(2-4-10)20-6-5-11(22)8-20/h1-4,7,11,22H,5-6,8H2/t11-/m1/s1.
What are the key properties of (3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol?
(3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol has a molecular weight of 316.75 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 90397849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).