4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione

C25H23ClN4O4S — CID 22313078

IUPAC4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESCS(=O)(=O)c1ccccc1Cc1nn(-c2ccccc2Cl)c(=O)n(CC(N)c2ccccc2)c1=O
InChIInChI=1S/C25H23ClN4O4S/c1-35(33,34)23-14-8-5-11-18(23)15-21-24(31)29(16-20(27)17-9-3-2-4-10-17)25(32)30(28-21)22-13-7-6-12-19(22)26/h2-14,20H,15-16,27H2,1H3
InChIKeyFHKCVNDNSPDMCE-UHFFFAOYSA-N
MW511.00 g/mol
LogP2.74
Rot. Bonds7

About 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione

4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione (PubChem CID 22313078) has the molecular formula C25H23ClN4O4S and a molecular weight of 511.00 g/mol. Its IUPAC name is 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione
PubChem CID22313078
Molecular FormulaC25H23ClN4O4S
Molecular Weight511.00 g/mol
Exact Mass510.11
IUPAC Name4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESCS(=O)(=O)c1ccccc1Cc1nn(-c2ccccc2Cl)c(=O)n(CC(N)c2ccccc2)c1=O
InChIInChI=1S/C25H23ClN4O4S/c1-35(33,34)23-14-8-5-11-18(23)15-21-24(31)29(16-20(27)17-9-3-2-4-10-17)25(32)30(28-21)22-13-7-6-12-19(22)26/h2-14,20H,15-16,27H2,1H3
InChIKeyFHKCVNDNSPDMCE-UHFFFAOYSA-N
XLogP2.74
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione (CID 22313078) is 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione is CS(=O)(=O)c1ccccc1Cc1nn(-c2ccccc2Cl)c(=O)n(CC(N)c2ccccc2)c1=O.
What is the InChIKey of 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is FHKCVNDNSPDMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O4S/c1-35(33,34)23-14-8-5-11-18(23)15-21-24(31)29(16-20(27)17-9-3-2-4-10-17)25(32)30(28-21)22-13-7-6-12-19(22)26/h2-14,20H,15-16,27H2,1H3.
What are the key properties of 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione?
4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 511.00 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[(2-methylsulfonylphenyl)methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22313078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).