2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

C26H41Cl2F2N10O7PS2 — CID 70135237

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCCNc1nc(NC(C)(C)C)nc(SC)n1.CP(=O)(O)CCC(N)C(=O)O.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C11H10Cl2F2N4O3S.C10H19N5S.C5H12NO4P/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5;1-11(9,10)3-2-4(6)5(7)8/h3-4,10,17H,1-2H3;6H2,1-5H3,(H2,11,12,13,14,15);4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyAYQXGJMVZKRQQM-UHFFFAOYSA-N
MW809.69 g/mol
LogP4.34
Rot. Bonds12

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (PubChem CID 70135237) has the molecular formula C26H41Cl2F2N10O7PS2 and a molecular weight of 809.69 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
PubChem CID70135237
Molecular FormulaC26H41Cl2F2N10O7PS2
Molecular Weight809.69 g/mol
Exact Mass808.17
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCCNc1nc(NC(C)(C)C)nc(SC)n1.CP(=O)(O)CCC(N)C(=O)O.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C11H10Cl2F2N4O3S.C10H19N5S.C5H12NO4P/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5;1-11(9,10)3-2-4(6)5(7)8/h3-4,10,17H,1-2H3;6H2,1-5H3,(H2,11,12,13,14,15);4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyAYQXGJMVZKRQQM-UHFFFAOYSA-N
XLogP4.34
TPSA249.34 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.69
LogP ≤ 54.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (CID 70135237) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is CCNc1nc(NC(C)(C)C)nc(SC)n1.CP(=O)(O)CCC(N)C(=O)O.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is AYQXGJMVZKRQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F2N4O3S.C10H19N5S.C5H12NO4P/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5;1-11(9,10)3-2-4(6)5(7)8/h3-4,10,17H,1-2H3;6H2,1-5H3,(H2,11,12,13,14,15);4H,2-3,6H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 809.69 g/mol, XLogP of 4.34, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 70135237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).