9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one

C10H12N6OS — CID 3077761

IUPAC9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(=S)[nH]nc2c2c1ncn2C
InChIInChI=1S/C10H12N6OS/c1-3-4-15-7-6(14(2)5-11-7)8-12-13-9(18)16(8)10(15)17/h5H,3-4H2,1-2H3,(H,13,18)
InChIKeyMHANBBVHSGNTAX-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.85
Rot. Bonds2

About 9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one

9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 3077761) has the molecular formula C10H12N6OS and a molecular weight of 264.31 g/mol. Its IUPAC name is 9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID3077761
Molecular FormulaC10H12N6OS
Molecular Weight264.31 g/mol
Exact Mass264.08
IUPAC Name9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(=S)[nH]nc2c2c1ncn2C
InChIInChI=1S/C10H12N6OS/c1-3-4-15-7-6(14(2)5-11-7)8-12-13-9(18)16(8)10(15)17/h5H,3-4H2,1-2H3,(H,13,18)
InChIKeyMHANBBVHSGNTAX-UHFFFAOYSA-N
XLogP0.85
TPSA72.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3,6,7-Tetrahydro-1,3,7-trimethyl-6-thioxo-2H-purin-2-one
CID 25768
3,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 9881656
3H-1,2,4-Triazolo(3,4-i)purine-3,5(2H)-dione, 6,9-dihydro-9-methyl-6-propyl-
CID 3077758
3H-1,2,4-Triazolo(3,4-i)purine-3,5(2H)-dione, 6,9-dihydro-6-butyl-9-methyl-
CID 3077763
3H-1,2,4-Triazolo(3,4-i)purine-3,5(2H)-dione, 6,9-dihydro-6,9-dipropyl-
CID 3077765
1,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 10515565
7-Methyl-2-oxy-6-thiopurin
CID 3667907
1,3,7-Trimethylisoguanine
CID 21606635
3,7-Dimethyl-6-thioxanthine
CID 4135853
3H-1,2,4-Triazolo(3,4-i)purine-3,5(2H)-dione, 6,9-dihydro-2-ethyl-9-methyl-6-propyl-
CID 3077762
Theophylline, 7-(2-(diethylamino)ethyl)-6-thio-, hydrochloride
CID 24846491
Theophylline, 7-(2-(diethylamino)ethyl)-6-thio-, methiodide
CID 24846493

Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one (CID 3077761) is 9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one is CCCn1c(=O)n2c(=S)[nH]nc2c2c1ncn2C.
What is the InChIKey of 9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is MHANBBVHSGNTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6OS/c1-3-4-15-7-6(14(2)5-11-7)8-12-13-9(18)16(8)10(15)17/h5H,3-4H2,1-2H3,(H,13,18).
What are the key properties of 9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one?
9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 264.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 3077761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).