N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine

C22H18N6S — CID 108772231

IUPACN-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
SMILESCc1ccc(-c2cc(Nc3nc4scc(-c5ccccc5)n4n3)nc(C)n2)cc1
InChIInChI=1S/C22H18N6S/c1-14-8-10-16(11-9-14)18-12-20(24-15(2)23-18)25-21-26-22-28(27-21)19(13-29-22)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,23,24,25,27)
InChIKeyRNCQWVQNSIHMOG-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.28
Rot. Bonds4

About N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine

N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine (PubChem CID 108772231) has the molecular formula C22H18N6S and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine.

Molecular Properties

Compound NameN-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
PubChem CID108772231
Molecular FormulaC22H18N6S
Molecular Weight398.50 g/mol
Exact Mass398.13
IUPAC NameN-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
SMILESCc1ccc(-c2cc(Nc3nc4scc(-c5ccccc5)n4n3)nc(C)n2)cc1
InChIInChI=1S/C22H18N6S/c1-14-8-10-16(11-9-14)18-12-20(24-15(2)23-18)25-21-26-22-28(27-21)19(13-29-22)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,23,24,25,27)
InChIKeyRNCQWVQNSIHMOG-UHFFFAOYSA-N
XLogP5.28
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,4-dimethylphenyl)-N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772329
N-(6-chloro-2-ethylpyrimidin-4-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772258
N-(6-chloro-2-ethylpyrimidin-4-yl)-6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772307
N-methyl-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 116829136
N-(5-methyl-1,3,4-thiadiazol-2-yl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772214
6-(4-fluorophenyl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772361
6-(4-fluorophenyl)-N-(6-methylpyrimidin-4-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772366
6-(3-methoxyphenyl)-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772560
4-phenyl-N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)benzamide
CID 108751770
2,2-dimethyl-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728011
2-methoxy-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728076
N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108752016

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine?
The IUPAC name of N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine (CID 108772231) is N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine.
What is the SMILES notation for N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine?
The canonical SMILES for N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine is Cc1ccc(-c2cc(Nc3nc4scc(-c5ccccc5)n4n3)nc(C)n2)cc1.
What is the InChIKey of N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine?
The InChIKey is RNCQWVQNSIHMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6S/c1-14-8-10-16(11-9-14)18-12-20(24-15(2)23-18)25-21-26-22-28(27-21)19(13-29-22)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,23,24,25,27).
What are the key properties of N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine?
N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine has a molecular weight of 398.50 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine is sourced from PubChem (CID 108772231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).