2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide

C21H22ClFN4O2 — CID 139573570

IUPAC2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCC(C)Oc1cc(-c2nc(CC(=O)NCc3cccc(F)c3)n(C)n2)ccc1Cl
InChIInChI=1S/C21H22ClFN4O2/c1-13(2)29-18-10-15(7-8-17(18)22)21-25-19(27(3)26-21)11-20(28)24-12-14-5-4-6-16(23)9-14/h4-10,13H,11-12H2,1-3H3,(H,24,28)
InChIKeyLBTXFTWLYCRTJD-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.92
Rot. Bonds7

About 2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide

2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 139573570) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID139573570
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCC(C)Oc1cc(-c2nc(CC(=O)NCc3cccc(F)c3)n(C)n2)ccc1Cl
InChIInChI=1S/C21H22ClFN4O2/c1-13(2)29-18-10-15(7-8-17(18)22)21-25-19(27(3)26-21)11-20(28)24-12-14-5-4-6-16(23)9-14/h4-10,13H,11-12H2,1-3H3,(H,24,28)
InChIKeyLBTXFTWLYCRTJD-UHFFFAOYSA-N
XLogP3.92
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide 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

2-[2-Chloro-5-[4-[2-(4-fluorophenyl)ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenoxy]acetamide
CID 71599626
3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentyloxyphenyl)-1-methyl-1H-1,2,4-triazole
CID 21463599
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 122573018
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 122579737
2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 134280516
5-(4-Chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
CID 142314494
Ethyl 5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylate
CID 142314499
5-(4-Chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
CID 142314502
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-methyl-1,2,4-triazole-3-carboxamide
CID 146308550
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 146308557
5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxamide
CID 146308558
5-(4-chloro-3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 146308563

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide (CID 139573570) is 2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide is CC(C)Oc1cc(-c2nc(CC(=O)NCc3cccc(F)c3)n(C)n2)ccc1Cl.
What is the InChIKey of 2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is LBTXFTWLYCRTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-13(2)29-18-10-15(7-8-17(18)22)21-25-19(27(3)26-21)11-20(28)24-12-14-5-4-6-16(23)9-14/h4-10,13H,11-12H2,1-3H3,(H,24,28).
What are the key properties of 2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 416.88 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-propan-2-yloxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 139573570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).