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

C22H22ClN5O2S — CID 33068643

IUPAC3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCC(C)c1ccc(OCc2nnc(SCc3coc(-c4ccc(Cl)cc4)n3)n2N)cc1
InChIInChI=1S/C22H22ClN5O2S/c1-14(2)15-5-9-19(10-6-15)29-12-20-26-27-22(28(20)24)31-13-18-11-30-21(25-18)16-3-7-17(23)8-4-16/h3-11,14H,12-13,24H2,1-2H3
InChIKeyACNGQTLTAOJPMW-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.30
Rot. Bonds8

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

3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 33068643) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID33068643
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCC(C)c1ccc(OCc2nnc(SCc3coc(-c4ccc(Cl)cc4)n3)n2N)cc1
InChIInChI=1S/C22H22ClN5O2S/c1-14(2)15-5-9-19(10-6-15)29-12-20-26-27-22(28(20)24)31-13-18-11-30-21(25-18)16-3-7-17(23)8-4-16/h3-11,14H,12-13,24H2,1-2H3
InChIKeyACNGQTLTAOJPMW-UHFFFAOYSA-N
XLogP5.30
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7647119
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 8783161
3-(2-chloroprop-2-enylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24578042
3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601156
3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2708491
3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 8783179
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24562206
3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 134018264
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 7646812
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 27564014
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7646952
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 55385511

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (CID 33068643) is 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is CC(C)c1ccc(OCc2nnc(SCc3coc(-c4ccc(Cl)cc4)n3)n2N)cc1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is ACNGQTLTAOJPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-14(2)15-5-9-19(10-6-15)29-12-20-26-27-22(28(20)24)31-13-18-11-30-21(25-18)16-3-7-17(23)8-4-16/h3-11,14H,12-13,24H2,1-2H3.
What are the key properties of 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 455.97 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 33068643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).