1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine

C27H24N6O3S — CID 122195478

IUPAC1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)nn2)c1
InChIInChI=1S/C27H24N6O3S/c1-3-37(34,35)21-14-15-24(36-2)23(16-21)28-25-18-33(32-31-25)26-17-22(19-10-6-4-7-11-19)29-27(30-26)20-12-8-5-9-13-20/h4-18,28H,3H2,1-2H3
InChIKeyNRRQBNPKMOFBDN-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.94
Rot. Bonds8

About 1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine

1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine (PubChem CID 122195478) has the molecular formula C27H24N6O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is 1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine.

Molecular Properties

Compound Name1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine
PubChem CID122195478
Molecular FormulaC27H24N6O3S
Molecular Weight512.60 g/mol
Exact Mass512.16
IUPAC Name1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)nn2)c1
InChIInChI=1S/C27H24N6O3S/c1-3-37(34,35)21-14-15-24(36-2)23(16-21)28-25-18-33(32-31-25)26-17-22(19-10-6-4-7-11-19)29-27(30-26)20-12-8-5-9-13-20/h4-18,28H,3H2,1-2H3
InChIKeyNRRQBNPKMOFBDN-UHFFFAOYSA-N
XLogP4.94
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sdccggsk-0000079.P001
CID 9955516
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine
CID 10296887
N-(2-ethoxyphenyl)-2-((2-phenylimidazo[1,2-b]pyridazin-6-yl)thio)acetamide
CID 16030926
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(2-methoxy-phenyl)-amine
CID 57502380
4-[4-(5-Ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-2-ylphenol
CID 137028534
4-[4-(5-Ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol
CID 122195479
N-(5-ethylsulfonyl-2-methoxyphenyl)-1-(3-pyridin-3-ylphenyl)triazol-4-amine
CID 122195480
N-(5-ethylsulfonyl-2-methoxyphenyl)-1-(3-pyridin-2-ylphenyl)triazol-4-amine
CID 122195481
N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]ethylsulfonyl]phenyl]-5-(6-methoxy-3-pyridinyl)pyridin-2-amine
CID 70682977
N-(2-methoxyphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 2150437
N-(2-methoxyphenyl)-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 20878557
2-N-(5-ethylsulfonyl-2-methoxyphenyl)-4-N-methyl-4-N-(3-methyl-2H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
CID 57395310

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine?
The IUPAC name of 1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine (CID 122195478) is 1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine.
What is the SMILES notation for 1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine?
The canonical SMILES for 1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine is CCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)nn2)c1.
What is the InChIKey of 1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine?
The InChIKey is NRRQBNPKMOFBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3S/c1-3-37(34,35)21-14-15-24(36-2)23(16-21)28-25-18-33(32-31-25)26-17-22(19-10-6-4-7-11-19)29-27(30-26)20-12-8-5-9-13-20/h4-18,28H,3H2,1-2H3.
What are the key properties of 1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine?
1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine has a molecular weight of 512.60 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diphenylpyrimidin-4-yl)-N-(5-ethylsulfonyl-2-methoxyphenyl)triazol-4-amine is sourced from PubChem (CID 122195478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).