1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone

C22H17Cl2N3O — CID 2716982

IUPAC1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)[C@@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2N3O/c1-15(28)21-25-27(20-5-3-2-4-6-20)22(16-7-9-17(23)10-8-16)26(21)19-13-11-18(24)12-14-19/h2-14,22H,1H3/t22-/m0/s1
InChIKeyXXIZMDHZIPNLEO-QFIPXVFZSA-N
MW410.30 g/mol
LogP5.92
Rot. Bonds4

About 1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone

1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 2716982) has the molecular formula C22H17Cl2N3O and a molecular weight of 410.30 g/mol. Its IUPAC name is 1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID2716982
Molecular FormulaC22H17Cl2N3O
Molecular Weight410.30 g/mol
Exact Mass409.07
IUPAC Name1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)[C@@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2N3O/c1-15(28)21-25-27(20-5-3-2-4-6-20)22(16-7-9-17(23)10-8-16)26(21)19-13-11-18(24)12-14-19/h2-14,22H,1H3/t22-/m0/s1
InChIKeyXXIZMDHZIPNLEO-QFIPXVFZSA-N
XLogP5.92
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-[4-(dimethylamino)phenyl]-4-(4-methylphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 7255986
1-[2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-4-(2-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 4186488
1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 3357401
1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732470
1-[2-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3252406
1-[2-(4-chlorophenyl)-4-(4-fluorophenyl)-3-(1H-indol-3-yl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3828872
1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 27046999
1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3440232
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-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 171987609
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-[4-(4-fluorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 19630071

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 2716982) is 1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2)[C@@H](c2ccc(Cl)cc2)N1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is XXIZMDHZIPNLEO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17Cl2N3O/c1-15(28)21-25-27(20-5-3-2-4-6-20)22(16-7-9-17(23)10-8-16)26(21)19-13-11-18(24)12-14-19/h2-14,22H,1H3/t22-/m0/s1.
What are the key properties of 1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 410.30 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 2716982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).