1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone

C32H29Cl2N3O3 — CID 98155064

IUPAC1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCCOc1cccc([C@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2ccc(Cl)cc2)c1OCc1ccccc1Cl
InChIInChI=1S/C32H29Cl2N3O3/c1-4-39-29-11-7-9-27(30(29)40-20-23-8-5-6-10-28(23)34)32-36(25-18-14-24(33)15-19-25)31(22(3)38)35-37(32)26-16-12-21(2)13-17-26/h5-19,32H,4,20H2,1-3H3/t32-/m1/s1
InChIKeyFGNDFBUWYXXPPE-JGCGQSQUSA-N
MW574.51 g/mol
LogP8.21
Rot. Bonds9

About 1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone

1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 98155064) has the molecular formula C32H29Cl2N3O3 and a molecular weight of 574.51 g/mol. Its IUPAC name is 1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID98155064
Molecular FormulaC32H29Cl2N3O3
Molecular Weight574.51 g/mol
Exact Mass573.16
IUPAC Name1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCCOc1cccc([C@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2ccc(Cl)cc2)c1OCc1ccccc1Cl
InChIInChI=1S/C32H29Cl2N3O3/c1-4-39-29-11-7-9-27(30(29)40-20-23-8-5-6-10-28(23)34)32-36(25-18-14-24(33)15-19-25)31(22(3)38)35-37(32)26-16-12-21(2)13-17-26/h5-19,32H,4,20H2,1-3H3/t32-/m1/s1
InChIKeyFGNDFBUWYXXPPE-JGCGQSQUSA-N
XLogP8.21
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 5050657
1-[(3R)-3-(5-chloro-2-phenylmethoxyphenyl)-2-(4-methylphenyl)-4-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 27046999
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-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3440232
1-[(3R)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4-(4-butylphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 99652679
1-[(3S)-3,4-bis(4-chlorophenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 2716982
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
ethyl 3-(2-chlorophenyl)-2-(4-methylphenyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-carboxylate
CID 15396792
1-[3-[3-[(4-chlorophenyl)methoxy]phenyl]-4-(4-methoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 3357401

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 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) is 1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is CCOc1cccc([C@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2ccc(Cl)cc2)c1OCc1ccccc1Cl.
What is the InChIKey of 1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is FGNDFBUWYXXPPE-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H29Cl2N3O3/c1-4-39-29-11-7-9-27(30(29)40-20-23-8-5-6-10-28(23)34)32-36(25-18-14-24(33)15-19-25)31(22(3)38)35-37(32)26-16-12-21(2)13-17-26/h5-19,32H,4,20H2,1-3H3/t32-/m1/s1.
What are the key properties of 1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 574.51 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 98155064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).