5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid

C28H45Cl2N8O8PS — CID 70135812

IUPAC5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCNc1nc(NC(C)(C)C)nc(SC)n1.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H18Cl2N2O3.C10H19N5S.C3H8NO5P/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;6H2,1-5H3,(H2,11,12,13,14,15);4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyHFYFZQCTVBVQMG-UHFFFAOYSA-N
MW755.66 g/mol
LogP5.25
Rot. Bonds11

About 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid (PubChem CID 70135812) has the molecular formula C28H45Cl2N8O8PS and a molecular weight of 755.66 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid
PubChem CID70135812
Molecular FormulaC28H45Cl2N8O8PS
Molecular Weight755.66 g/mol
Exact Mass754.22
IUPAC Name5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCNc1nc(NC(C)(C)C)nc(SC)n1.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H18Cl2N2O3.C10H19N5S.C3H8NO5P/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;6H2,1-5H3,(H2,11,12,13,14,15);4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyHFYFZQCTVBVQMG-UHFFFAOYSA-N
XLogP5.25
TPSA226.85 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500755.66
LogP ≤ 55.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid (CID 70135812) is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCNc1nc(NC(C)(C)C)nc(SC)n1.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid?
The InChIKey is HFYFZQCTVBVQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C10H19N5S.C3H8NO5P/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;6H2,1-5H3,(H2,11,12,13,14,15);4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid?
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid has a molecular weight of 755.66 g/mol, XLogP of 5.25, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70135812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).