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

C18H14BrN7OS — CID 1276590

IUPAC6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnc(-c3cccc(Br)c3)o2)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H14BrN7OS/c19-12-6-4-5-11(9-12)15-25-26-18(27-15)28-10-14-22-16(20)24-17(23-14)21-13-7-2-1-3-8-13/h1-9H,10H2,(H3,20,21,22,23,24)
InChIKeyHZBBVUFEUVGRIB-UHFFFAOYSA-N
MW456.33 g/mol
LogP4.30
Rot. Bonds6

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

6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 1276590) has the molecular formula C18H14BrN7OS and a molecular weight of 456.33 g/mol. Its IUPAC name is 6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID1276590
Molecular FormulaC18H14BrN7OS
Molecular Weight456.33 g/mol
Exact Mass455.02
IUPAC Name6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnc(-c3cccc(Br)c3)o2)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H14BrN7OS/c19-12-6-4-5-11(9-12)15-25-26-18(27-15)28-10-14-22-16(20)24-17(23-14)21-13-7-2-1-3-8-13/h1-9H,10H2,(H3,20,21,22,23,24)
InChIKeyHZBBVUFEUVGRIB-UHFFFAOYSA-N
XLogP4.30
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 7593815
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-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 55866773
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
6-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 55443657
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-(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-[(3-methoxyphenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 35041524
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide
CID 26634453
4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 166379824
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole
CID 38873588
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
CID 7778523

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 1276590) is 6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2nnc(-c3cccc(Br)c3)o2)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is HZBBVUFEUVGRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN7OS/c19-12-6-4-5-11(9-12)15-25-26-18(27-15)28-10-14-22-16(20)24-17(23-14)21-13-7-2-1-3-8-13/h1-9H,10H2,(H3,20,21,22,23,24).
What are the key properties of 6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 456.33 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1276590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).