ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate

C30H23Cl4N3O3 — CID 5156046

IUPACethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccc(OCc3c(Cl)cccc3Cl)c2)N1c1ccc(Cl)cc1
InChIInChI=1S/C30H23Cl4N3O3/c1-2-39-30(38)28-35-37(23-15-11-21(32)12-16-23)29(36(28)22-13-9-20(31)10-14-22)19-5-3-6-24(17-19)40-18-25-26(33)7-4-8-27(25)34/h3-17,29H,2,18H2,1H3
InChIKeyRGWDUMZSAGJKGZ-UHFFFAOYSA-N
MW615.34 g/mol
LogP8.78
Rot. Bonds8

About ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate

ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate (PubChem CID 5156046) has the molecular formula C30H23Cl4N3O3 and a molecular weight of 615.34 g/mol. Its IUPAC name is ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate
PubChem CID5156046
Molecular FormulaC30H23Cl4N3O3
Molecular Weight615.34 g/mol
Exact Mass613.05
IUPAC Nameethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccc(OCc3c(Cl)cccc3Cl)c2)N1c1ccc(Cl)cc1
InChIInChI=1S/C30H23Cl4N3O3/c1-2-39-30(38)28-35-37(23-15-11-21(32)12-16-23)29(36(28)22-13-9-20(31)10-14-22)19-5-3-6-24(17-19)40-18-25-26(33)7-4-8-27(25)34/h3-17,29H,2,18H2,1H3
InChIKeyRGWDUMZSAGJKGZ-UHFFFAOYSA-N
XLogP8.78
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.34
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate (CID 5156046) is ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccc(OCc3c(Cl)cccc3Cl)c2)N1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate?
The InChIKey is RGWDUMZSAGJKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl4N3O3/c1-2-39-30(38)28-35-37(23-15-11-21(32)12-16-23)29(36(28)22-13-9-20(31)10-14-22)19-5-3-6-24(17-19)40-18-25-26(33)7-4-8-27(25)34/h3-17,29H,2,18H2,1H3.
What are the key properties of ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate?
ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate has a molecular weight of 615.34 g/mol, XLogP of 8.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 5156046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).