6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

C21H21N7OS — CID 55374787

IUPAC6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)cc(-c2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)o2)c1
InChIInChI=1S/C21H21N7OS/c1-12-8-13(2)10-15(9-12)18-27-28-21(29-18)30-11-17-24-19(22)26-20(25-17)23-16-7-5-4-6-14(16)3/h4-10H,11H2,1-3H3,(H3,22,23,24,25,26)
InChIKeySTOOGAZUPMZWSC-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.46
Rot. Bonds6

About 6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 55374787) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID55374787
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)cc(-c2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)o2)c1
InChIInChI=1S/C21H21N7OS/c1-12-8-13(2)10-15(9-12)18-27-28-21(29-18)30-11-17-24-19(22)26-20(25-17)23-16-7-5-4-6-14(16)3/h4-10H,11H2,1-3H3,(H3,22,23,24,25,26)
InChIKeySTOOGAZUPMZWSC-UHFFFAOYSA-N
XLogP4.46
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 55374873
6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 17466513
2-N-(2-methylphenyl)-6-[[5-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8849942
6-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7631405
6-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 2565583
6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 1276590
6-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 46531172
6-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2317959
2-N-(2-methylphenyl)-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 7891383
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2606773
2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 112782139
6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 7593815

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 55374787) is 6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1cc(C)cc(-c2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)o2)c1.
What is the InChIKey of 6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is STOOGAZUPMZWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c1-12-8-13(2)10-15(9-12)18-27-28-21(29-18)30-11-17-24-19(22)26-20(25-17)23-16-7-5-4-6-14(16)3/h4-10H,11H2,1-3H3,(H3,22,23,24,25,26).
What are the key properties of 6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 419.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 55374787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).