5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine

C23H17ClN4O4S — CID 10928931

IUPAC5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine
SMILESCc1ccc(S(=O)(=O)C(Cl)c2nc(-c3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H17ClN4O4S/c1-15-7-13-19(14-8-15)33(31,32)22(24)21-20(16-5-3-2-4-6-16)26-27-23(25-21)17-9-11-18(12-10-17)28(29)30/h2-14,22H,1H3
InChIKeyQKDOWTUYIXHPLP-UHFFFAOYSA-N
MW480.93 g/mol
LogP5.13
Rot. Bonds6

About 5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine

5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine (PubChem CID 10928931) has the molecular formula C23H17ClN4O4S and a molecular weight of 480.93 g/mol. Its IUPAC name is 5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine.

Molecular Properties

Compound Name5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine
PubChem CID10928931
Molecular FormulaC23H17ClN4O4S
Molecular Weight480.93 g/mol
Exact Mass480.07
IUPAC Name5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine
SMILESCc1ccc(S(=O)(=O)C(Cl)c2nc(-c3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C23H17ClN4O4S/c1-15-7-13-19(14-8-15)33(31,32)22(24)21-20(16-5-3-2-4-6-16)26-27-23(25-21)17-9-11-18(12-10-17)28(29)30/h2-14,22H,1H3
InChIKeyQKDOWTUYIXHPLP-UHFFFAOYSA-N
XLogP5.13
TPSA115.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine
CID 6404991
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093
1-methyl-4-(4-nitrophenyl)-2,5-diphenylimidazole
CID 53243899
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide
CID 122211920
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
5-methyl-2-(4-nitrophenyl)-4-phenyl-1,3-oxazole
CID 57465372
2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600
N,N-dimethyl-6-(4-methylphenyl)-3-phenyl-1,2,4-triazin-5-amine
CID 6403262
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
6-nitro-3-phenyl-1,2,4-benzotriazine
CID 71332130

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine?
The IUPAC name of 5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine (CID 10928931) is 5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine.
What is the SMILES notation for 5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine?
The canonical SMILES for 5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine is Cc1ccc(S(=O)(=O)C(Cl)c2nc(-c3ccc([N+](=O)[O-])cc3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine?
The InChIKey is QKDOWTUYIXHPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4S/c1-15-7-13-19(14-8-15)33(31,32)22(24)21-20(16-5-3-2-4-6-16)26-27-23(25-21)17-9-11-18(12-10-17)28(29)30/h2-14,22H,1H3.
What are the key properties of 5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine?
5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine has a molecular weight of 480.93 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)-6-phenyl-1,2,4-triazine is sourced from PubChem (CID 10928931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).