1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone

C30H26ClN3O2 — CID 27046999

IUPAC1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2cc(Cl)ccc2OCc2ccccc2)N1c1ccccc1
InChIInChI=1S/C30H26ClN3O2/c1-21-13-16-26(17-14-21)34-30(33(29(32-34)22(2)35)25-11-7-4-8-12-25)27-19-24(31)15-18-28(27)36-20-23-9-5-3-6-10-23/h3-19,30H,20H2,1-2H3/t30-/m1/s1
InChIKeyWNTYEWVZBMNRIY-SSEXGKCCSA-N
MW496.01 g/mol
LogP7.16
Rot. Bonds7

About 1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone

1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 27046999) has the molecular formula C30H26ClN3O2 and a molecular weight of 496.01 g/mol. Its IUPAC name is 1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID27046999
Molecular FormulaC30H26ClN3O2
Molecular Weight496.01 g/mol
Exact Mass495.17
IUPAC Name1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2cc(Cl)ccc2OCc2ccccc2)N1c1ccccc1
InChIInChI=1S/C30H26ClN3O2/c1-21-13-16-26(17-14-21)34-30(33(29(32-34)22(2)35)25-11-7-4-8-12-25)27-19-24(31)15-18-28(27)36-20-23-9-5-3-6-10-23/h3-19,30H,20H2,1-2H3/t30-/m1/s1
InChIKeyWNTYEWVZBMNRIY-SSEXGKCCSA-N
XLogP7.16
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3440232
N-[4-[5-acetyl-3-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]propanamide
CID 4118968
1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 98104780
1-[(3S)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-(4-fluorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 26975289
1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 3357401
1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 98155064
1-[(3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732539
1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3828872
(5E)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96885241
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
1-[(3S)-2-(4-chlorophenyl)-4-[4-(diethylamino)phenyl]-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732492
ethyl 6-(5-chloro-2-phenylmethoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 45037835

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 27046999) is 1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2cc(Cl)ccc2OCc2ccccc2)N1c1ccccc1.
What is the InChIKey of 1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is WNTYEWVZBMNRIY-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H26ClN3O2/c1-21-13-16-26(17-14-21)34-30(33(29(32-34)22(2)35)25-11-7-4-8-12-25)27-19-24(31)15-18-28(27)36-20-23-9-5-3-6-10-23/h3-19,30H,20H2,1-2H3/t30-/m1/s1.
What are the key properties of 1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 496.01 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 27046999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).