4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

C21H17Cl2N5O3 — CID 19443497

IUPAC4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ncn(Cc3ccccc3Cl)n2)c1COc1ccccc1Cl
InChIInChI=1S/C21H17Cl2N5O3/c1-13-15(11-30-18-9-5-4-8-17(18)23)19(27-31-13)20(29)25-21-24-12-28(26-21)10-14-6-2-3-7-16(14)22/h2-9,12H,10-11H2,1H3,(H,25,26,29)
InChIKeySPDYHQMZENWKFC-UHFFFAOYSA-N
MW458.31 g/mol
LogP4.76
Rot. Bonds7

About 4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19443497) has the molecular formula C21H17Cl2N5O3 and a molecular weight of 458.31 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19443497
Molecular FormulaC21H17Cl2N5O3
Molecular Weight458.31 g/mol
Exact Mass457.07
IUPAC Name4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ncn(Cc3ccccc3Cl)n2)c1COc1ccccc1Cl
InChIInChI=1S/C21H17Cl2N5O3/c1-13-15(11-30-18-9-5-4-8-17(18)23)19(27-31-13)20(29)25-21-24-12-28(26-21)10-14-6-2-3-7-16(14)22/h2-9,12H,10-11H2,1H3,(H,25,26,29)
InChIKeySPDYHQMZENWKFC-UHFFFAOYSA-N
XLogP4.76
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444844
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444402
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443444
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19443080
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484028
N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490591
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484316
4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443446
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445441
4-[(2,5-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444842
4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19445143
4-[(2,3-dimethylphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490571

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19443497) is 4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2ncn(Cc3ccccc3Cl)n2)c1COc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is SPDYHQMZENWKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O3/c1-13-15(11-30-18-9-5-4-8-17(18)23)19(27-31-13)20(29)25-21-24-12-28(26-21)10-14-6-2-3-7-16(14)22/h2-9,12H,10-11H2,1H3,(H,25,26,29).
What are the key properties of 4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?
4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 458.31 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19443497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).