2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

C28H31Cl3F2N7O10PS — CID 70138190

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-6-nitro-3-phenoxyaniline;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-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (PubChem CID 70138190) has the molecular formula C28H31Cl3F2N7O10PS and a molecular weight of 832.99 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
• PubChem CID: 70138190
• Molecular Formula: C28H31Cl3F2N7O10PS
• Molecular Weight: 832.99 g/mol
• Exact Mass: 831.06
• IUPAC Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
• SMILES: CP(=O)(O)CCC(N)C(=O)O.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl
• InChI: InChI=1S/C12H9ClN2O3.C11H10Cl2F2N4O3S.C5H12NO4P/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-11(9,10)3-2-4(6)5(7)8/h1-7H,14H2;3-4,10,17H,1-2H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
• InChIKey: KLUZDUIDRXSNBL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 265.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.99
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-6-nitro-3-phenoxyaniline;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-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (CID 70138190) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-6-nitro-3-phenoxyaniline;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-chloro-6-nitro-3-phenoxyaniline;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-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is CP(=O)(O)CCC(N)C(=O)O.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.

What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The InChIKey is KLUZDUIDRXSNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3.C11H10Cl2F2N4O3S.C5H12NO4P/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-11(9,10)3-2-4(6)5(7)8/h1-7H,14H2;3-4,10,17H,1-2H3;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-chloro-6-nitro-3-phenoxyaniline;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-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 832.99 g/mol, XLogP of 5.73, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 70138190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).