ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate

C42H41ClN4O3S — CID 11181669

IUPACethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NCc2ccc(Sc3nnc(-c4ccc(C(C)(C)C)cc4)n3-c3ccc(Cl)cc3)cc2OCc2ccccc2)cc1
InChIInChI=1S/C42H41ClN4O3S/c1-5-49-39(48)25-29-11-20-35(21-12-29)44-27-32-15-24-37(26-38(32)50-28-30-9-7-6-8-10-30)51-41-46-45-40(47(41)36-22-18-34(43)19-23-36)31-13-16-33(17-14-31)42(2,3)4/h6-24,26,44H,5,25,27-28H2,1-4H3
InChIKeyGTIQQFSZPREPNL-UHFFFAOYSA-N
MW717.34 g/mol
LogP10.33
Rot. Bonds13

About ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate

ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate (PubChem CID 11181669) has the molecular formula C42H41ClN4O3S and a molecular weight of 717.34 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate
PubChem CID11181669
Molecular FormulaC42H41ClN4O3S
Molecular Weight717.34 g/mol
Exact Mass716.26
IUPAC Nameethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NCc2ccc(Sc3nnc(-c4ccc(C(C)(C)C)cc4)n3-c3ccc(Cl)cc3)cc2OCc2ccccc2)cc1
InChIInChI=1S/C42H41ClN4O3S/c1-5-49-39(48)25-29-11-20-35(21-12-29)44-27-32-15-24-37(26-38(32)50-28-30-9-7-6-8-10-30)51-41-46-45-40(47(41)36-22-18-34(43)19-23-36)31-13-16-33(17-14-31)42(2,3)4/h6-24,26,44H,5,25,27-28H2,1-4H3
InChIKeyGTIQQFSZPREPNL-UHFFFAOYSA-N
XLogP10.33
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.34
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate with MolForge

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6035987
N-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568916
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3580643
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6885588
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6868409
3-(4-tert-butylphenyl)-4-(4-chlorophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 6160834
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6891869
N-[4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]acetamide
CID 66542049
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2113733
N-benzyl-2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126104545

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate (CID 11181669) is ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate is CCOC(=O)Cc1ccc(NCc2ccc(Sc3nnc(-c4ccc(C(C)(C)C)cc4)n3-c3ccc(Cl)cc3)cc2OCc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate?
The InChIKey is GTIQQFSZPREPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41ClN4O3S/c1-5-49-39(48)25-29-11-20-35(21-12-29)44-27-32-15-24-37(26-38(32)50-28-30-9-7-6-8-10-30)51-41-46-45-40(47(41)36-22-18-34(43)19-23-36)31-13-16-33(17-14-31)42(2,3)4/h6-24,26,44H,5,25,27-28H2,1-4H3.
What are the key properties of ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate?
ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate has a molecular weight of 717.34 g/mol, XLogP of 10.33, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylmethoxyphenyl]methylamino]phenyl]acetate is sourced from PubChem (CID 11181669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).