3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine

C21H20ClN5O2S — CID 31668213

IUPAC3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCc1cccc(C)c1OCc1nnc(SCc2ncc(-c3ccc(Cl)cc3)o2)n1N
InChIInChI=1S/C21H20ClN5O2S/c1-13-4-3-5-14(2)20(13)28-11-18-25-26-21(27(18)23)30-12-19-24-10-17(29-19)15-6-8-16(22)9-7-15/h3-10H,11-12,23H2,1-2H3
InChIKeyOYYAZWDEYQYQCP-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.79
Rot. Bonds7

About 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine

3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 31668213) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID31668213
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCc1cccc(C)c1OCc1nnc(SCc2ncc(-c3ccc(Cl)cc3)o2)n1N
InChIInChI=1S/C21H20ClN5O2S/c1-13-4-3-5-14(2)20(13)28-11-18-25-26-21(27(18)23)30-12-19-24-10-17(29-19)15-6-8-16(22)9-7-15/h3-10H,11-12,23H2,1-2H3
InChIKeyOYYAZWDEYQYQCP-UHFFFAOYSA-N
XLogP4.79
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 8783179
3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 33343726
3-[(2,6-dimethylphenoxy)methyl]-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 24522326
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24501504
3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31668594
3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2708491
3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 4825282
3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24604209
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
CID 24501472
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 92546870
2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-methylpyrimidin-4-amine
CID 17450235
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 30439424

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine (CID 31668213) is 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine is Cc1cccc(C)c1OCc1nnc(SCc2ncc(-c3ccc(Cl)cc3)o2)n1N.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is OYYAZWDEYQYQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-13-4-3-5-14(2)20(13)28-11-18-25-26-21(27(18)23)30-12-19-24-10-17(29-19)15-6-8-16(22)9-7-15/h3-10H,11-12,23H2,1-2H3.
What are the key properties of 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 441.94 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 31668213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).