2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine

C19H12Cl3N3O — CID 172779080

IUPAC2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine
SMILESCOc1ccc(C#Cc2ccc(-c3ncnc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C19H12Cl3N3O/c1-26-16-10-6-14(7-11-16)3-2-13-4-8-15(9-5-13)17-23-12-24-18(25-17)19(20,21)22/h4-12H,1H3
InChIKeyNZXAJMMMZHTVBO-UHFFFAOYSA-N
MW404.68 g/mol
LogP4.77
Rot. Bonds2

About 2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine

2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine (PubChem CID 172779080) has the molecular formula C19H12Cl3N3O and a molecular weight of 404.68 g/mol. Its IUPAC name is 2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine
PubChem CID172779080
Molecular FormulaC19H12Cl3N3O
Molecular Weight404.68 g/mol
Exact Mass403.00
IUPAC Name2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine
SMILESCOc1ccc(C#Cc2ccc(-c3ncnc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C19H12Cl3N3O/c1-26-16-10-6-14(7-11-16)3-2-13-4-8-15(9-5-13)17-23-12-24-18(25-17)19(20,21)22/h4-12H,1H3
InChIKeyNZXAJMMMZHTVBO-UHFFFAOYSA-N
XLogP4.77
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.68
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-4-(trichloromethyl)-1,3,5-triazine
CID 18985813
(1Z,3Z,5Z,7Z)-1,2,5,6-tetrakis(4-methoxyphenyl)-3,4,7,8-tetrakis[2-(4-methoxyphenyl)ethynyl]cycloocta-1,3,5,7-tetraene
CID 101073094
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
2,4,6-tris[4-(4-methoxyphenyl)phenyl]-1,3,5-triazine
CID 20652062
N,N-diethyl-2-[4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]phenoxy]ethanamine
CID 122184570
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
1-[4-(4-methoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-1,4-diazepane
CID 118250333

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine?
The IUPAC name of 2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine (CID 172779080) is 2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine is COc1ccc(C#Cc2ccc(-c3ncnc(C(Cl)(Cl)Cl)n3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine?
The InChIKey is NZXAJMMMZHTVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3N3O/c1-26-16-10-6-14(7-11-16)3-2-13-4-8-15(9-5-13)17-23-12-24-18(25-17)19(20,21)22/h4-12H,1H3.
What are the key properties of 2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine?
2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine has a molecular weight of 404.68 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-4-(trichloromethyl)-1,3,5-triazine is sourced from PubChem (CID 172779080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).