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

C20H19N5O2S — CID 4825282

IUPAC3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(Cc2nnc(SCc3ncc(-c4ccccc4)o3)n2N)cc1
InChIInChI=1S/C20H19N5O2S/c1-26-16-9-7-14(8-10-16)11-18-23-24-20(25(18)21)28-13-19-22-12-17(27-19)15-5-3-2-4-6-15/h2-10,12H,11,13,21H2,1H3
InChIKeyNPLRIOGLCQOKSP-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.54
Rot. Bonds7

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

3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 4825282) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID4825282
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(Cc2nnc(SCc3ncc(-c4ccccc4)o3)n2N)cc1
InChIInChI=1S/C20H19N5O2S/c1-26-16-9-7-14(8-10-16)11-18-23-24-20(25(18)21)28-13-19-22-12-17(27-19)15-5-3-2-4-6-15/h2-10,12H,11,13,21H2,1H3
InChIKeyNPLRIOGLCQOKSP-UHFFFAOYSA-N
XLogP3.54
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-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
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 4821189
3-[(4-methoxyphenyl)methyl]-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7413279
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 7813861
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 30443346
methyl 5-[[4-amino-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7413654
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 17483591
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31668213
2-[(4-methoxyphenoxy)methyl]-5-phenyl-1,3-oxazole
CID 24961512
3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 91679075
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 4823916
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7388080

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 4825282) is 3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(Cc2nnc(SCc3ncc(-c4ccccc4)o3)n2N)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is NPLRIOGLCQOKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-26-16-9-7-14(8-10-16)11-18-23-24-20(25(18)21)28-13-19-22-12-17(27-19)15-5-3-2-4-6-15/h2-10,12H,11,13,21H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 393.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 4825282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).