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

C12H16N6OS — CID 3077762

IUPAC2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(=S)n(CC)nc2c2c1ncn2C
InChIInChI=1S/C12H16N6OS/c1-4-6-16-9-8(15(3)7-13-9)10-14-17(5-2)12(20)18(10)11(16)19/h7H,4-6H2,1-3H3
InChIKeyBFABRZPGVDHQIQ-UHFFFAOYSA-N
MW292.37 g/mol
LogP1.34
Rot. Bonds3

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

2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 3077762) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID3077762
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(=S)n(CC)nc2c2c1ncn2C
InChIInChI=1S/C12H16N6OS/c1-4-6-16-9-8(15(3)7-13-9)10-14-17(5-2)12(20)18(10)11(16)19/h7H,4-6H2,1-3H3
InChIKeyBFABRZPGVDHQIQ-UHFFFAOYSA-N
XLogP1.34
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
5H-1,2,4-Triazolo(3,4-i)purin-5-one, 6,9-dihydro-3,9-dimethyl-6-propyl-
CID 3077745
5H-1,2,4-Triazolo(3,4-i)purin-5-one, 6,7-dihydro-9-methyl-6-propyl-
CID 3077754
3H-1,2,4-Triazolo(3,4-i)purine-3,5(2H)-dione, 6,9-dihydro-9-methyl-6-propyl-
CID 3077758
5H-1,2,4-Triazolo(3,4-i)purin-5-one, 2,3,6,9-tetrahydro-9-methyl-6-propyl-3-thioxo-
CID 3077761
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-8,9-dihydro-7H-pyrimido[2,1-f]purin-5-one
CID 10492653
3,4-dipropyl-8,9-dihydro-7H-pyrimido[2,1-f]purin-5-one
CID 10492654
1,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 10515565
3,4-Dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one
CID 10613420

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one (CID 3077762) is 2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one is CCCn1c(=O)n2c(=S)n(CC)nc2c2c1ncn2C.
What is the InChIKey of 2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is BFABRZPGVDHQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c1-4-6-16-9-8(15(3)7-13-9)10-14-17(5-2)12(20)18(10)11(16)19/h7H,4-6H2,1-3H3.
What are the key properties of 2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one?
2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 292.37 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-methyl-6-propyl-3-sulfanylidene-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 3077762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).