2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane

C15H17N5S — CID 136949301

IUPAC2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane
SMILESC.Cc1ccc(-c2nc3n(n2)C(c2nccs2)N3)c(C)c1
InChIInChI=1S/C14H13N5S.CH4/c1-8-3-4-10(9(2)7-8)11-16-14-17-12(19(14)18-11)13-15-5-6-20-13;/h3-7,12H,1-2H3,(H,16,17,18);1H4
InChIKeyYAYPCWZAHZQYKB-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.63
Rot. Bonds2

About 2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane

2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane (PubChem CID 136949301) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane.

Molecular Properties

Compound Name2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane
PubChem CID136949301
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane
SMILESC.Cc1ccc(-c2nc3n(n2)C(c2nccs2)N3)c(C)c1
InChIInChI=1S/C14H13N5S.CH4/c1-8-3-4-10(9(2)7-8)11-16-14-17-12(19(14)18-11)13-15-5-6-20-13;/h3-7,12H,1-2H3,(H,16,17,18);1H4
InChIKeyYAYPCWZAHZQYKB-UHFFFAOYSA-N
XLogP3.63
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane?
The IUPAC name of 2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane (CID 136949301) is 2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane.
What is the SMILES notation for 2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane?
The canonical SMILES for 2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane is C.Cc1ccc(-c2nc3n(n2)C(c2nccs2)N3)c(C)c1.
What is the InChIKey of 2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane?
The InChIKey is YAYPCWZAHZQYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S.CH4/c1-8-3-4-10(9(2)7-8)11-16-14-17-12(19(14)18-11)13-15-5-6-20-13;/h3-7,12H,1-2H3,(H,16,17,18);1H4.
What are the key properties of 2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane?
2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane has a molecular weight of 299.40 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dimethylphenyl)-1,2,4,6-tetrazabicyclo[3.2.0]hepta-2,4-dien-7-yl]-1,3-thiazole;methane is sourced from PubChem (CID 136949301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).