5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide

C8H11ClN4O4S — CID 23271394

IUPAC5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide
SMILESNC(=S)c1c(Cl)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H11ClN4O4S/c9-6-3(7(10)18)13(12-11-6)8-5(16)4(15)2(1-14)17-8/h2,4-5,8,14-16H,1H2,(H2,10,18)/t2-,4-,5-,8-/m1/s1
InChIKeyXEHSPJRSCBKPSQ-UMMCILCDSA-N
MW294.72 g/mol
LogP-1.82
Rot. Bonds3

About 5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide

5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide (PubChem CID 23271394) has the molecular formula C8H11ClN4O4S and a molecular weight of 294.72 g/mol. Its IUPAC name is 5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide.

Molecular Properties

Compound Name5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide
PubChem CID23271394
Molecular FormulaC8H11ClN4O4S
Molecular Weight294.72 g/mol
Exact Mass294.02
IUPAC Name5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide
SMILESNC(=S)c1c(Cl)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H11ClN4O4S/c9-6-3(7(10)18)13(12-11-6)8-5(16)4(15)2(1-14)17-8/h2,4-5,8,14-16H,1H2,(H2,10,18)/t2-,4-,5-,8-/m1/s1
InChIKeyXEHSPJRSCBKPSQ-UMMCILCDSA-N
XLogP-1.82
TPSA126.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyrazolo[4,5-d]triazine-5-carbothioamide
CID 162466656
(2R,3R)-2-(4-aminotriazolo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 21157911
(2R,3R,4S,5R)-2-(7-amino-5-fluorotriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54041813
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(furan-2-carbonyl)triazole-4-carboxamide
CID 123600049
6-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethylamino)triazin-4-one
CID 159557181
(2R,3R,4S,5R)-2-(4,5-dichloroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3012563
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(2,4,5-trichloroimidazol-1-yl)oxolane-3,4-diol
CID 3012552
6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbothioamide
CID 135976362
5-(4-methylpiperazine-1-carbonyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylic acid
CID 11112170
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 46875910
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-1,2,4-triazol-3-one
CID 135813144
(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673514

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide?
The IUPAC name of 5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide (CID 23271394) is 5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide.
What is the SMILES notation for 5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide?
The canonical SMILES for 5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide is NC(=S)c1c(Cl)nnn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide?
The InChIKey is XEHSPJRSCBKPSQ-UMMCILCDSA-N. The full InChI is InChI=1S/C8H11ClN4O4S/c9-6-3(7(10)18)13(12-11-6)8-5(16)4(15)2(1-14)17-8/h2,4-5,8,14-16H,1H2,(H2,10,18)/t2-,4-,5-,8-/m1/s1.
What are the key properties of 5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide?
5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide has a molecular weight of 294.72 g/mol, XLogP of -1.82, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carbothioamide is sourced from PubChem (CID 23271394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).