(NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene

C47H45Cl2N5 — CID 172982965

IUPAC(NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene
SMILESCc1cccc(C)c1C.Cc1ccccc1-c1nnc(-c2ccccc2)n1-c1c(C)cccc1C.Cc1ccccc1/C(Cl)=N/N=C(\Cl)c1ccccc1
InChIInChI=1S/C23H21N3.C15H12Cl2N2.C9H12/c1-16-10-7-8-15-20(16)23-25-24-22(19-13-5-4-6-14-19)26(23)21-17(2)11-9-12-18(21)3;1-11-7-5-6-10-13(11)15(17)19-18-14(16)12-8-3-2-4-9-12;1-7-5-4-6-8(2)9(7)3/h4-15H,1-3H3;2-10H,1H3;4-6H,1-3H3/b;18-14-,19-15-;
InChIKeyMNHFDCHWJTVJPY-GYHMILLBSA-N
MW750.82 g/mol
LogP12.72
Rot. Bonds6

About (NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene

(NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene (PubChem CID 172982965) has the molecular formula C47H45Cl2N5 and a molecular weight of 750.82 g/mol. Its IUPAC name is (NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene.

Molecular Properties

Compound Name(NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene
PubChem CID172982965
Molecular FormulaC47H45Cl2N5
Molecular Weight750.82 g/mol
Exact Mass749.31
IUPAC Name(NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene
SMILESCc1cccc(C)c1C.Cc1ccccc1-c1nnc(-c2ccccc2)n1-c1c(C)cccc1C.Cc1ccccc1/C(Cl)=N/N=C(\Cl)c1ccccc1
InChIInChI=1S/C23H21N3.C15H12Cl2N2.C9H12/c1-16-10-7-8-15-20(16)23-25-24-22(19-13-5-4-6-14-19)26(23)21-17(2)11-9-12-18(21)3;1-11-7-5-6-10-13(11)15(17)19-18-14(16)12-8-3-2-4-9-12;1-7-5-4-6-8(2)9(7)3/h4-15H,1-3H3;2-10H,1H3;4-6H,1-3H3/b;18-14-,19-15-;
InChIKeyMNHFDCHWJTVJPY-GYHMILLBSA-N
XLogP12.72
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.82
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene?
The IUPAC name of (NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene (CID 172982965) is (NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene.
What is the SMILES notation for (NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene?
The canonical SMILES for (NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene is Cc1cccc(C)c1C.Cc1ccccc1-c1nnc(-c2ccccc2)n1-c1c(C)cccc1C.Cc1ccccc1/C(Cl)=N/N=C(\Cl)c1ccccc1.
What is the InChIKey of (NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene?
The InChIKey is MNHFDCHWJTVJPY-GYHMILLBSA-N. The full InChI is InChI=1S/C23H21N3.C15H12Cl2N2.C9H12/c1-16-10-7-8-15-20(16)23-25-24-22(19-13-5-4-6-14-19)26(23)21-17(2)11-9-12-18(21)3;1-11-7-5-6-10-13(11)15(17)19-18-14(16)12-8-3-2-4-9-12;1-7-5-4-6-8(2)9(7)3/h4-15H,1-3H3;2-10H,1H3;4-6H,1-3H3/b;18-14-,19-15-;.
What are the key properties of (NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene?
(NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene has a molecular weight of 750.82 g/mol, XLogP of 12.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,1Z)-N-[chloro(phenyl)methylidene]-2-methylbenzenecarbohydrazonoyl chloride;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;1,2,3-trimethylbenzene is sourced from PubChem (CID 172982965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).