2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione

C12H10ClN5S — CID 10851152

IUPAC2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione
SMILESCc1nc2nc(-c3ccc(Cl)cc3)nn2c(=S)n1C
InChIInChI=1S/C12H10ClN5S/c1-7-14-11-15-10(8-3-5-9(13)6-4-8)16-18(11)12(19)17(7)2/h3-6H,1-2H3
InChIKeyLIPYMRRAJNBVRI-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.82
Rot. Bonds1

About 2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione

2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione (PubChem CID 10851152) has the molecular formula C12H10ClN5S and a molecular weight of 291.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione
PubChem CID10851152
Molecular FormulaC12H10ClN5S
Molecular Weight291.77 g/mol
Exact Mass291.03
IUPAC Name2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione
SMILESCc1nc2nc(-c3ccc(Cl)cc3)nn2c(=S)n1C
InChIInChI=1S/C12H10ClN5S/c1-7-14-11-15-10(8-3-5-9(13)6-4-8)16-18(11)12(19)17(7)2/h3-6H,1-2H3
InChIKeyLIPYMRRAJNBVRI-UHFFFAOYSA-N
XLogP2.82
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione?
The IUPAC name of 2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione (CID 10851152) is 2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione?
The canonical SMILES for 2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione is Cc1nc2nc(-c3ccc(Cl)cc3)nn2c(=S)n1C.
What is the InChIKey of 2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione?
The InChIKey is LIPYMRRAJNBVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5S/c1-7-14-11-15-10(8-3-5-9(13)6-4-8)16-18(11)12(19)17(7)2/h3-6H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione?
2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione has a molecular weight of 291.77 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine-7-thione is sourced from PubChem (CID 10851152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).