1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole

C24H22ClN3O — CID 156580042

IUPAC1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole
SMILESCc1ccc(-c2cn(CC(OCc3ccccc3)c3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C24H22ClN3O/c1-18-7-9-20(10-8-18)23-15-28(27-26-23)16-24(21-11-13-22(25)14-12-21)29-17-19-5-3-2-4-6-19/h2-15,24H,16-17H2,1H3
InChIKeyYAPBSDLFTBSNLY-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.87
Rot. Bonds7

About 1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole

1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole (PubChem CID 156580042) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole
PubChem CID156580042
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC Name1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole
SMILESCc1ccc(-c2cn(CC(OCc3ccccc3)c3ccc(Cl)cc3)nn2)cc1
InChIInChI=1S/C24H22ClN3O/c1-18-7-9-20(10-8-18)23-15-28(27-26-23)16-24(21-11-13-22(25)14-12-21)29-17-19-5-3-2-4-6-19/h2-15,24H,16-17H2,1H3
InChIKeyYAPBSDLFTBSNLY-UHFFFAOYSA-N
XLogP5.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-phenyltriazole
CID 156580037
1-[2-[(4-chlorophenyl)methoxy]-2-(4-methoxyphenyl)ethyl]-4-phenyltriazole
CID 102347136
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
3-[1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]phenol
CID 53378004
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308
2-[(4-chlorophenyl)methoxy]-2-(4-methylphenyl)ethanamine
CID 65124981
2-(4-chlorophenyl)-2-phenylmethoxyethanol
CID 15497795
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
1-(2,2-diethoxyethyl)-4-phenyltriazole
CID 134693344
4-tert-butyl-1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]triazole
CID 71462212
1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene
CID 100950686
(2R)-1-[4-(4-propan-2-ylphenyl)triazol-1-yl]propan-2-ol
CID 137411369

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole (CID 156580042) is 1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole is Cc1ccc(-c2cn(CC(OCc3ccccc3)c3ccc(Cl)cc3)nn2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole?
The InChIKey is YAPBSDLFTBSNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O/c1-18-7-9-20(10-8-18)23-15-28(27-26-23)16-24(21-11-13-22(25)14-12-21)29-17-19-5-3-2-4-6-19/h2-15,24H,16-17H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole?
1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole has a molecular weight of 403.91 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-phenylmethoxyethyl]-4-(4-methylphenyl)triazole is sourced from PubChem (CID 156580042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).