4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid

C28H39ClFN6O10PS — CID 70136637

IUPAC4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CSc1nnc(C(C)(C)C)c(=O)n1N.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C17H17ClFNO4.C8H14N4OS.C3H8NO5P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-8(2,3)5-6(13)12(9)7(14-4)11-10-5;5-3(6)1-4-2-10(7,8)9/h7-8,10H,3-6H2,1-2H3;9H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeySPOPRKUFQHZNNQ-UHFFFAOYSA-N
MW737.14 g/mol
LogP3.74
Rot. Bonds8

About 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid

4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid (PubChem CID 70136637) has the molecular formula C28H39ClFN6O10PS and a molecular weight of 737.14 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid
PubChem CID70136637
Molecular FormulaC28H39ClFN6O10PS
Molecular Weight737.14 g/mol
Exact Mass736.19
IUPAC Name4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CSc1nnc(C(C)(C)C)c(=O)n1N.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C17H17ClFNO4.C8H14N4OS.C3H8NO5P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-8(2,3)5-6(13)12(9)7(14-4)11-10-5;5-3(6)1-4-2-10(7,8)9/h7-8,10H,3-6H2,1-2H3;9H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeySPOPRKUFQHZNNQ-UHFFFAOYSA-N
XLogP3.74
TPSA236.50 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.14
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid (CID 70136637) is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CSc1nnc(C(C)(C)C)c(=O)n1N.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid?
The InChIKey is SPOPRKUFQHZNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C8H14N4OS.C3H8NO5P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-8(2,3)5-6(13)12(9)7(14-4)11-10-5;5-3(6)1-4-2-10(7,8)9/h7-8,10H,3-6H2,1-2H3;9H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid?
4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid has a molecular weight of 737.14 g/mol, XLogP of 3.74, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70136637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).