2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione

C17H13Cl2N3O2 — CID 174427868

IUPAC2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2ccc(C(Cl)Cc3ccc(Cl)cc3)cc2)c(=O)[nH]1
InChIInChI=1S/C17H13Cl2N3O2/c18-13-5-1-11(2-6-13)9-15(19)12-3-7-14(8-4-12)22-17(24)21-16(23)10-20-22/h1-8,10,15H,9H2,(H,21,23,24)
InChIKeyJMERMVZZDIRTMN-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.10
Rot. Bonds4

About 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione

2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 174427868) has the molecular formula C17H13Cl2N3O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID174427868
Molecular FormulaC17H13Cl2N3O2
Molecular Weight362.22 g/mol
Exact Mass361.04
IUPAC Name2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2ccc(C(Cl)Cc3ccc(Cl)cc3)cc2)c(=O)[nH]1
InChIInChI=1S/C17H13Cl2N3O2/c18-13-5-1-11(2-6-13)9-15(19)12-3-7-14(8-4-12)22-17(24)21-16(23)10-20-22/h1-8,10,15H,9H2,(H,21,23,24)
InChIKeyJMERMVZZDIRTMN-UHFFFAOYSA-N
XLogP3.10
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione (CID 174427868) is 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione is O=c1cnn(-c2ccc(C(Cl)Cc3ccc(Cl)cc3)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is JMERMVZZDIRTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2/c18-13-5-1-11(2-6-13)9-15(19)12-3-7-14(8-4-12)22-17(24)21-16(23)10-20-22/h1-8,10,15H,9H2,(H,21,23,24).
What are the key properties of 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione?
2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 362.22 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 174427868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).