ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate

C29H32N4O5 — CID 27276854

IUPACethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@@H](c2ccc(OC)c(OC)c2)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C29H32N4O5/c1-4-38-29(34)27-30-33(24-8-6-5-7-9-24)28(21-10-15-25(35-2)26(20-21)36-3)32(27)23-13-11-22(12-14-23)31-16-18-37-19-17-31/h5-15,20,28H,4,16-19H2,1-3H3/t28-/m0/s1
InChIKeyMOQFLHMPYKFWRL-NDEPHWFRSA-N
MW516.60 g/mol
LogP4.44
Rot. Bonds8

About ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate

ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate (PubChem CID 27276854) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
PubChem CID27276854
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Nameethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)[C@@H](c2ccc(OC)c(OC)c2)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C29H32N4O5/c1-4-38-29(34)27-30-33(24-8-6-5-7-9-24)28(21-10-15-25(35-2)26(20-21)36-3)32(27)23-13-11-22(12-14-23)31-16-18-37-19-17-31/h5-15,20,28H,4,16-19H2,1-3H3/t28-/m0/s1
InChIKeyMOQFLHMPYKFWRL-NDEPHWFRSA-N
XLogP4.44
TPSA76.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-4-(3-chloro-4-morpholin-4-ylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 40732453
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-ethoxyphenyl)-3-(4-morpholin-4-ylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 3252406
1-[(3R)-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40732470
1-[3-(1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-2-phenyl-3H-1,2,4-triazol-5-yl]ethanone
CID 4214533
N-[3-[(3S)-5-acetyl-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-4-yl]phenyl]-2-methylbenzamide
CID 98104799
ethyl (3S,4R)-3-morpholin-4-yl-2,4-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 59664781
ethyl 2,4-bis(4-chlorophenyl)-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-3H-1,2,4-triazole-5-carboxylate
CID 5156046
ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 3692314
ethyl 3-methoxy-5-morpholin-4-ylbenzoate
CID 69175826
ethyl (2E,5R)-7-methyl-2-[(4-morpholin-4-ylphenyl)methylidene]-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126065794
ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126063659

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate (CID 27276854) is ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)[C@@H](c2ccc(OC)c(OC)c2)N1c1ccc(N2CCOCC2)cc1.
What is the InChIKey of ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate?
The InChIKey is MOQFLHMPYKFWRL-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-4-38-29(34)27-30-33(24-8-6-5-7-9-24)28(21-10-15-25(35-2)26(20-21)36-3)32(27)23-13-11-22(12-14-23)31-16-18-37-19-17-31/h5-15,20,28H,4,16-19H2,1-3H3/t28-/m0/s1.
What are the key properties of ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate?
ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3,4-dimethoxyphenyl)-4-(4-morpholin-4-ylphenyl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 27276854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).