4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol

C12H17Cl2N5O3 — CID 123167210

IUPAC4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol
SMILESCC(C)(O)OC1CC(N2NNc3c(Cl)nc(Cl)nc32)CC1O
InChIInChI=1S/C12H17Cl2N5O3/c1-12(2,21)22-7-4-5(3-6(7)20)19-10-8(17-18-19)9(13)15-11(14)16-10/h5-7,17-18,20-21H,3-4H2,1-2H3
InChIKeyILXVVFPIOJCREO-UHFFFAOYSA-N
MW350.21 g/mol
LogP1.07
Rot. Bonds3

About 4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol

4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol (PubChem CID 123167210) has the molecular formula C12H17Cl2N5O3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol.

Molecular Properties

Compound Name4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol
PubChem CID123167210
Molecular FormulaC12H17Cl2N5O3
Molecular Weight350.21 g/mol
Exact Mass349.07
IUPAC Name4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol
SMILESCC(C)(O)OC1CC(N2NNc3c(Cl)nc(Cl)nc32)CC1O
InChIInChI=1S/C12H17Cl2N5O3/c1-12(2,21)22-7-4-5(3-6(7)20)19-10-8(17-18-19)9(13)15-11(14)16-10/h5-7,17-18,20-21H,3-4H2,1-2H3
InChIKeyILXVVFPIOJCREO-UHFFFAOYSA-N
XLogP1.07
TPSA102.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol?
The IUPAC name of 4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol (CID 123167210) is 4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol.
What is the SMILES notation for 4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol?
The canonical SMILES for 4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol is CC(C)(O)OC1CC(N2NNc3c(Cl)nc(Cl)nc32)CC1O.
What is the InChIKey of 4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol?
The InChIKey is ILXVVFPIOJCREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N5O3/c1-12(2,21)22-7-4-5(3-6(7)20)19-10-8(17-18-19)9(13)15-11(14)16-10/h5-7,17-18,20-21H,3-4H2,1-2H3.
What are the key properties of 4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol?
4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol has a molecular weight of 350.21 g/mol, XLogP of 1.07, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dichloro-1,2-dihydrotriazolo[4,5-d]pyrimidin-3-yl)-2-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol is sourced from PubChem (CID 123167210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).