[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C25H25N5O3S — CID 46509447

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C25H25N5O3S/c1-28(2)19-13-11-18(12-14-19)16-29(3)22(31)17-33-25(32)23-26-24(21-10-7-15-34-21)30(27-23)20-8-5-4-6-9-20/h4-15H,16-17H2,1-3H3
InChIKeyBCVMBHBLCMBXCR-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.88
Rot. Bonds8

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 46509447) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID46509447
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C25H25N5O3S/c1-28(2)19-13-11-18(12-14-19)16-29(3)22(31)17-33-25(32)23-26-24(21-10-7-15-34-21)30(27-23)20-8-5-4-6-9-20/h4-15H,16-17H2,1-3H3
InChIKeyBCVMBHBLCMBXCR-UHFFFAOYSA-N
XLogP3.88
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 46511920
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46606400
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55517663
[2-(2,5-difluorophenyl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 30926862
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509429
N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
N-benzyl-N-(2-methoxyethyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 35145720
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509703
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606608
N-[2-(diethylamino)-2-oxoethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 48503702
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 46607178

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 46509447) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is BCVMBHBLCMBXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-28(2)19-13-11-18(12-14-19)16-29(3)22(31)17-33-25(32)23-26-24(21-10-7-15-34-21)30(27-23)20-8-5-4-6-9-20/h4-15H,16-17H2,1-3H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46509447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).