5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium

C29H44Cl3N8O8PS — CID 173261597

IUPAC5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium
SMILESC#CCOc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCNc1nc(Cl)nc(NC(C)C)n1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H14Cl2N2O3.C8H14ClN5.C3H8NO5P.C3H9S/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h1,7-8H,6H2,2-4H3;5H,4H2,1-3H3,(H2,10,11,12,13,14);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyGKIZVWJNSXVKJO-UHFFFAOYSA-M
MW802.12 g/mol
LogP3.88
Rot. Bonds11

About 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium

5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium (PubChem CID 173261597) has the molecular formula C29H44Cl3N8O8PS and a molecular weight of 802.12 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium.

Molecular Properties

Compound Name5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium
PubChem CID173261597
Molecular FormulaC29H44Cl3N8O8PS
Molecular Weight802.12 g/mol
Exact Mass800.18
IUPAC Name5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium
SMILESC#CCOc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCNc1nc(Cl)nc(NC(C)C)n1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H14Cl2N2O3.C8H14ClN5.C3H8NO5P.C3H9S/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h1,7-8H,6H2,2-4H3;5H,4H2,1-3H3,(H2,10,11,12,13,14);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyGKIZVWJNSXVKJO-UHFFFAOYSA-M
XLogP3.88
TPSA229.68 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.12
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium?
The IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium (CID 173261597) is 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium.
What is the SMILES notation for 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium?
The canonical SMILES for 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium is C#CCOc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CCNc1nc(Cl)nc(NC(C)C)n1.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium?
The InChIKey is GKIZVWJNSXVKJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14Cl2N2O3.C8H14ClN5.C3H8NO5P.C3H9S/c1-5-6-21-12-8-11(9(16)7-10(12)17)19-14(20)22-13(18-19)15(2,3)4;1-4-10-7-12-6(9)13-8(14-7)11-5(2)3;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h1,7-8H,6H2,2-4H3;5H,4H2,1-3H3,(H2,10,11,12,13,14);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1.
What are the key properties of 5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium?
5-tert-butyl-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium has a molecular weight of 802.12 g/mol, XLogP of 3.88, 11 rotatable bonds, 5 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-prop-2-ynoxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;trimethylsulfanium is sourced from PubChem (CID 173261597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).