7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C12H9ClN4OS — CID 66828157

IUPAC7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(Cl)cccc1-n1ccn2c(=S)[nH]nc2c1=O
InChIInChI=1S/C12H9ClN4OS/c1-7-8(13)3-2-4-9(7)16-5-6-17-10(11(16)18)14-15-12(17)19/h2-6H,1H3,(H,15,19)
InChIKeyNCKINDSWPVYURH-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.50
Rot. Bonds1

About 7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 66828157) has the molecular formula C12H9ClN4OS and a molecular weight of 292.75 g/mol. Its IUPAC name is 7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID66828157
Molecular FormulaC12H9ClN4OS
Molecular Weight292.75 g/mol
Exact Mass292.02
IUPAC Name7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1c(Cl)cccc1-n1ccn2c(=S)[nH]nc2c1=O
InChIInChI=1S/C12H9ClN4OS/c1-7-8(13)3-2-4-9(7)16-5-6-17-10(11(16)18)14-15-12(17)19/h2-6H,1H3,(H,15,19)
InChIKeyNCKINDSWPVYURH-UHFFFAOYSA-N
XLogP2.50
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 66828157) is 7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1c(Cl)cccc1-n1ccn2c(=S)[nH]nc2c1=O.
What is the InChIKey of 7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is NCKINDSWPVYURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS/c1-7-8(13)3-2-4-9(7)16-5-6-17-10(11(16)18)14-15-12(17)19/h2-6H,1H3,(H,15,19).
What are the key properties of 7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 292.75 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-methylphenyl)-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 66828157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).