6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione

C7H10N6O4S — CID 135457194

IUPAC6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione
SMILESOCC(O)C(O)C(O)c1nnc2n[nH]c(=S)n2n1
InChIInChI=1S/C7H10N6O4S/c14-1-2(15)3(16)4(17)5-8-9-6-10-11-7(18)13(6)12-5/h2-4,14-17H,1H2,(H,11,18)
InChIKeyXMSFWCKNLVIGAF-UHFFFAOYSA-N
MW274.26 g/mol
LogP-2.68
Rot. Bonds4

About 6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione

6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione (PubChem CID 135457194) has the molecular formula C7H10N6O4S and a molecular weight of 274.26 g/mol. Its IUPAC name is 6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione.

Molecular Properties

Compound Name6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione
PubChem CID135457194
Molecular FormulaC7H10N6O4S
Molecular Weight274.26 g/mol
Exact Mass274.05
IUPAC Name6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione
SMILESOCC(O)C(O)C(O)c1nnc2n[nH]c(=S)n2n1
InChIInChI=1S/C7H10N6O4S/c14-1-2(15)3(16)4(17)5-8-9-6-10-11-7(18)13(6)12-5/h2-4,14-17H,1H2,(H,11,18)
InChIKeyXMSFWCKNLVIGAF-UHFFFAOYSA-N
XLogP-2.68
TPSA152.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 5-2.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione with MolForge

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Related Compounds

4-amino-3-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1H-1,2,4-triazole-5-thione
CID 102581158
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
lithium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydride
CID 173340002
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 11956719
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828

Frequently Asked Questions

What is the IUPAC name of 6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione?
The IUPAC name of 6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione (CID 135457194) is 6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione.
What is the SMILES notation for 6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione?
The canonical SMILES for 6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione is OCC(O)C(O)C(O)c1nnc2n[nH]c(=S)n2n1.
What is the InChIKey of 6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione?
The InChIKey is XMSFWCKNLVIGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6O4S/c14-1-2(15)3(16)4(17)5-8-9-6-10-11-7(18)13(6)12-5/h2-4,14-17H,1H2,(H,11,18).
What are the key properties of 6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione?
6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione has a molecular weight of 274.26 g/mol, XLogP of -2.68, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,3,4-tetrahydroxybutyl)-2H-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3-thione is sourced from PubChem (CID 135457194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).