1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone

C28H29ClN4O3 — CID 3252406

IUPAC1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCCOc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C28H29ClN4O3/c1-3-36-26-14-12-24(13-15-26)32-27(20(2)34)30-33(25-10-6-22(29)7-11-25)28(32)21-4-8-23(9-5-21)31-16-18-35-19-17-31/h4-15,28H,3,16-19H2,1-2H3
InChIKeyMLTDXCWWYJXGBW-UHFFFAOYSA-N
MW505.02 g/mol
LogP5.50
Rot. Bonds7

About 1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone

1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 3252406) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID3252406
Molecular FormulaC28H29ClN4O3
Molecular Weight505.02 g/mol
Exact Mass504.19
IUPAC Name1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCCOc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C28H29ClN4O3/c1-3-36-26-14-12-24(13-15-26)32-27(20(2)34)30-33(25-10-6-22(29)7-11-25)28(32)21-4-8-23(9-5-21)31-16-18-35-19-17-31/h4-15,28H,3,16-19H2,1-2H3
InChIKeyMLTDXCWWYJXGBW-UHFFFAOYSA-N
XLogP5.50
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[(3S)-5-acetyl-3-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]propan-1-one
CID 27235696
1-[3-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-4-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 4669332
1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 4214533
ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 27276854
1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732470
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-(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
2-(4-ethoxyphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 28784276
1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 4186488
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
ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate
CID 5156046
ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 40732453

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (CID 3252406) is 1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is CCOc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is MLTDXCWWYJXGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-3-36-26-14-12-24(13-15-26)32-27(20(2)34)30-33(25-10-6-22(29)7-11-25)28(32)21-4-8-23(9-5-21)31-16-18-35-19-17-31/h4-15,28H,3,16-19H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 505.02 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 3252406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).