3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

C15H24ClN5O4S — CID 123492255

IUPAC3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILESCCCSc1nc(Cl)c2c(n1)N(C1CC(OCCO)C(O)C1O)N(C)N2
InChIInChI=1S/C15H24ClN5O4S/c1-3-6-26-15-17-13(16)10-14(18-15)21(20(2)19-10)8-7-9(25-5-4-22)12(24)11(8)23/h8-9,11-12,19,22-24H,3-7H2,1-2H3
InChIKeyBDYUGJQQYMVYDH-UHFFFAOYSA-N
MW405.91 g/mol
LogP0.50
Rot. Bonds7

About 3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (PubChem CID 123492255) has the molecular formula C15H24ClN5O4S and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
PubChem CID123492255
Molecular FormulaC15H24ClN5O4S
Molecular Weight405.91 g/mol
Exact Mass405.12
IUPAC Name3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
SMILESCCCSc1nc(Cl)c2c(n1)N(C1CC(OCCO)C(O)C1O)N(C)N2
InChIInChI=1S/C15H24ClN5O4S/c1-3-6-26-15-17-13(16)10-14(18-15)21(20(2)19-10)8-7-9(25-5-4-22)12(24)11(8)23/h8-9,11-12,19,22-24H,3-7H2,1-2H3
InChIKeyBDYUGJQQYMVYDH-UHFFFAOYSA-N
XLogP0.50
TPSA114.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90269338
(1R,2R,3S,5R)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90258403
2-[[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 21035774
(1R,2R,3S,5R)-3-(7-chloro-5-propylsulfanyl-4H-triazolo[4,5-c]pyridin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90258800
(1R,2R,3S,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 151310992
(1S,2S,3R,5S)-3-[(5R,7Z)-4-[[(2S)-2-(3,4-difluorophenyl)cyclopropylidene]amino]-5-methyl-2-propylsulfanyl-6,9-dihydro-5H-pyrimido[4,5-b]azocin-10-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 144658217
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-1-deuterio-2-(2,3,6-trideuterio-5-fluoro-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 158396695
(1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 68728693
2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol
CID 144529089
ethyl 2-[4-[amino-(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl]oxyacetate
CID 123502476
N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide
CID 66575799
(1S,2S,3S,5R)-3-(2-hydroxyethoxy)-5-[5-propylsulfanyl-7-[[(1R,3S)-1,2,2,3-tetradeuterio-3-(3-fluoro-4-methylphenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
CID 89254110

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The IUPAC name of 3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol (CID 123492255) is 3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol.
What is the SMILES notation for 3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The canonical SMILES for 3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is CCCSc1nc(Cl)c2c(n1)N(C1CC(OCCO)C(O)C1O)N(C)N2.
What is the InChIKey of 3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
The InChIKey is BDYUGJQQYMVYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN5O4S/c1-3-6-26-15-17-13(16)10-14(18-15)21(20(2)19-10)8-7-9(25-5-4-22)12(24)11(8)23/h8-9,11-12,19,22-24H,3-7H2,1-2H3.
What are the key properties of 3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol?
3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol has a molecular weight of 405.91 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2-methyl-5-propylsulfanyl-1H-triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol is sourced from PubChem (CID 123492255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).