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

C22H23N5O2S — CID 8783179

IUPAC3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCC(C)c1ccc(OCc2nnc(SCc3ncc(-c4ccccc4)o3)n2N)cc1
InChIInChI=1S/C22H23N5O2S/c1-15(2)16-8-10-18(11-9-16)28-13-20-25-26-22(27(20)23)30-14-21-24-12-19(29-21)17-6-4-3-5-7-17/h3-12,15H,13-14,23H2,1-2H3
InChIKeySHAYQJOKUUYXMH-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.64
Rot. Bonds8

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

3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 8783179) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID8783179
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCC(C)c1ccc(OCc2nnc(SCc3ncc(-c4ccccc4)o3)n2N)cc1
InChIInChI=1S/C22H23N5O2S/c1-15(2)16-8-10-18(11-9-16)28-13-20-25-26-22(27(20)23)30-14-21-24-12-19(29-21)17-6-4-3-5-7-17/h3-12,15H,13-14,23H2,1-2H3
InChIKeySHAYQJOKUUYXMH-UHFFFAOYSA-N
XLogP4.64
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 4825282
3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7647119
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31668213
3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2708491
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-[(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
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 4821189
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 33068643
4-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578043
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24562206
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 7646812

Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine (CID 8783179) is 3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is CC(C)c1ccc(OCc2nnc(SCc3ncc(-c4ccccc4)o3)n2N)cc1.
What is the InChIKey of 3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is SHAYQJOKUUYXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15(2)16-8-10-18(11-9-16)28-13-20-25-26-22(27(20)23)30-14-21-24-12-19(29-21)17-6-4-3-5-7-17/h3-12,15H,13-14,23H2,1-2H3.
What are the key properties of 3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine?
3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 421.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 8783179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).