2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate

C22H21N7O3 — CID 71716745

IUPAC2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1cc(C(=O)Nc2ccc(-c3cn(Cc4ccccc4)nn3)cc2)nn1
InChIInChI=1S/C22H21N7O3/c1-16(30)32-12-11-28-15-21(25-26-28)22(31)23-19-9-7-18(8-10-19)20-14-29(27-24-20)13-17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,23,31)
InChIKeyFPZNXUDYLYWPQK-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.40
Rot. Bonds8

About 2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate

2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate (PubChem CID 71716745) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate
PubChem CID71716745
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1cc(C(=O)Nc2ccc(-c3cn(Cc4ccccc4)nn3)cc2)nn1
InChIInChI=1S/C22H21N7O3/c1-16(30)32-12-11-28-15-21(25-26-28)22(31)23-19-9-7-18(8-10-19)20-14-29(27-24-20)13-17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,23,31)
InChIKeyFPZNXUDYLYWPQK-UHFFFAOYSA-N
XLogP2.40
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-{[(4-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 3237719
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 648177
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid 4-(2-oxo-pyrrolidin-1-yl)-benzylamide
CID 650744
1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 71661125
1-benzyl-N-phenyltriazole-4-carboxamide
CID 16063411
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 654312
Ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate
CID 3238495
1-benzyl-N-[3-(1-benzyltriazol-4-yl)phenyl]triazole-4-carboxamide
CID 71719161
N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 162662613
1-cyclopropyl-N-(1-{1-[4-(morpholin-4-yl)phenyl]ethyl}azetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132219991
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 645404
ethyl 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 3245114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate (CID 71716745) is 2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate is CC(=O)OCCn1cc(C(=O)Nc2ccc(-c3cn(Cc4ccccc4)nn3)cc2)nn1.
What is the InChIKey of 2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate?
The InChIKey is FPZNXUDYLYWPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-16(30)32-12-11-28-15-21(25-26-28)22(31)23-19-9-7-18(8-10-19)20-14-29(27-24-20)13-17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,23,31).
What are the key properties of 2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate?
2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate has a molecular weight of 431.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1-benzyltriazol-4-yl)phenyl]carbamoyl]triazol-1-yl]ethyl acetate is sourced from PubChem (CID 71716745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).