methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate

C24H22ClN3O2 — CID 101368177

IUPACmethyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C24H22ClN3O2/c1-17(18-9-5-3-6-10-18)27-22(24(29)30-2)26-28(21-15-13-20(25)14-16-21)23(27)19-11-7-4-8-12-19/h3-17,23H,1-2H3/t17-,23-/m0/s1
InChIKeyWQFSDRYCRLPAFR-SBUREZEXSA-N
MW419.91 g/mol
LogP5.41
Rot. Bonds5

About methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate

methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate (PubChem CID 101368177) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate
PubChem CID101368177
Molecular FormulaC24H22ClN3O2
Molecular Weight419.91 g/mol
Exact Mass419.14
IUPAC Namemethyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C24H22ClN3O2/c1-17(18-9-5-3-6-10-18)27-22(24(29)30-2)26-28(21-15-13-20(25)14-16-21)23(27)19-11-7-4-8-12-19/h3-17,23H,1-2H3/t17-,23-/m0/s1
InChIKeyWQFSDRYCRLPAFR-SBUREZEXSA-N
XLogP5.41
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate (CID 101368177) is methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate is COC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2)N1[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate?
The InChIKey is WQFSDRYCRLPAFR-SBUREZEXSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-17(18-9-5-3-6-10-18)27-22(24(29)30-2)26-28(21-15-13-20(25)14-16-21)23(27)19-11-7-4-8-12-19/h3-17,23H,1-2H3/t17-,23-/m0/s1.
What are the key properties of methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate?
methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(4-chlorophenyl)-3-phenyl-4-[(1S)-1-phenylethyl]-3H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 101368177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).