4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione

C30H43ClFN6O9PS — CID 70135666

IUPAC4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CP(=O)(O)CCC(N)C(=O)O.CSc1nnc(C(C)(C)C)c(=O)n1N
InChIInChI=1S/C17H17ClFNO4.C8H14N4OS.C5H12NO4P/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;1-11(9,10)3-2-4(6)5(7)8/h7-8,10H,3-6H2,1-2H3;9H2,1-4H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyPHUBLCCHPTYCFD-UHFFFAOYSA-N
MW749.20 g/mol
LogP4.64
Rot. Bonds8

About 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione

4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione (PubChem CID 70135666) has the molecular formula C30H43ClFN6O9PS and a molecular weight of 749.20 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
PubChem CID70135666
Molecular FormulaC30H43ClFN6O9PS
Molecular Weight749.20 g/mol
Exact Mass748.22
IUPAC Name4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CP(=O)(O)CCC(N)C(=O)O.CSc1nnc(C(C)(C)C)c(=O)n1N
InChIInChI=1S/C17H17ClFNO4.C8H14N4OS.C5H12NO4P/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;1-11(9,10)3-2-4(6)5(7)8/h7-8,10H,3-6H2,1-2H3;9H2,1-4H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyPHUBLCCHPTYCFD-UHFFFAOYSA-N
XLogP4.64
TPSA230.26 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.20
LogP ≤ 54.64
H-Bond Donors ≤ 54
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;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The IUPAC name of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione (CID 70135666) is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CP(=O)(O)CCC(N)C(=O)O.CSc1nnc(C(C)(C)C)c(=O)n1N.
What is the InChIKey of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
The InChIKey is PHUBLCCHPTYCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C8H14N4OS.C5H12NO4P/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;1-11(9,10)3-2-4(6)5(7)8/h7-8,10H,3-6H2,1-2H3;9H2,1-4H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione?
4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione has a molecular weight of 749.20 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 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;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 70135666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).