1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone

C30H26ClN3O3 — CID 3440232

IUPAC1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C30H26ClN3O3/c1-21(35)29-32-34(25-14-12-23(31)13-15-25)30(33(29)24-16-18-26(36-2)19-17-24)27-10-6-7-11-28(27)37-20-22-8-4-3-5-9-22/h3-19,30H,20H2,1-2H3
InChIKeyKHUIHTRDSQQNRZ-UHFFFAOYSA-N
MW512.01 g/mol
LogP6.86
Rot. Bonds8

About 1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone

1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 3440232) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID3440232
Molecular FormulaC30H26ClN3O3
Molecular Weight512.01 g/mol
Exact Mass511.17
IUPAC Name1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C30H26ClN3O3/c1-21(35)29-32-34(25-14-12-23(31)13-15-25)30(33(29)24-16-18-26(36-2)19-17-24)27-10-6-7-11-28(27)37-20-22-8-4-3-5-9-22/h3-19,30H,20H2,1-2H3
InChIKeyKHUIHTRDSQQNRZ-UHFFFAOYSA-N
XLogP6.86
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone (CID 3440232) is 1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone is COc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is KHUIHTRDSQQNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-21(35)29-32-34(25-14-12-23(31)13-15-25)30(33(29)24-16-18-26(36-2)19-17-24)27-10-6-7-11-28(27)37-20-22-8-4-3-5-9-22/h3-19,30H,20H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone?
1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 512.01 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 3440232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).