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

C23H24ClN5O2S — CID 33343726

IUPAC3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCc3ncc(-c4cccc(Cl)c4)o3)n2N)c1
InChIInChI=1S/C23H24ClN5O2S/c1-14(2)18-8-7-15(3)9-19(18)30-12-21-27-28-23(29(21)25)32-13-22-26-11-20(31-22)16-5-4-6-17(24)10-16/h4-11,14H,12-13,25H2,1-3H3
InChIKeyUMJIWHIHXXEIKH-UHFFFAOYSA-N
MW470.00 g/mol
LogP5.60
Rot. Bonds8

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

3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 33343726) has the molecular formula C23H24ClN5O2S and a molecular weight of 470.00 g/mol. Its IUPAC name is 3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID33343726
Molecular FormulaC23H24ClN5O2S
Molecular Weight470.00 g/mol
Exact Mass469.13
IUPAC Name3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCc3ncc(-c4cccc(Cl)c4)o3)n2N)c1
InChIInChI=1S/C23H24ClN5O2S/c1-14(2)18-8-7-15(3)9-19(18)30-12-21-27-28-23(29(21)25)32-13-22-26-11-20(31-22)16-5-4-6-17(24)10-16/h4-11,14H,12-13,25H2,1-3H3
InChIKeyUMJIWHIHXXEIKH-UHFFFAOYSA-N
XLogP5.60
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.00
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine with MolForge

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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-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31668213
3-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24585002
3-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 39534840
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 9061986
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 38977278
3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
CID 55846814
(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 41216528
3-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 35619222
4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 60595315
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27546136
5-(3-chlorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 78790261

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 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) is 3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is Cc1ccc(C(C)C)c(OCc2nnc(SCc3ncc(-c4cccc(Cl)c4)o3)n2N)c1.
What is the InChIKey of 3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is UMJIWHIHXXEIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S/c1-14(2)18-8-7-15(3)9-19(18)30-12-21-27-28-23(29(21)25)32-13-22-26-11-20(31-22)16-5-4-6-17(24)10-16/h4-11,14H,12-13,25H2,1-3H3.
What are the key properties of 3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 470.00 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 33343726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).