3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide

C23H28N6O3S — CID 43052753

IUPAC3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
SMILESCC(C)c1ccc(OCc2nnc(SCCC(=O)NC(=O)NCc3ccccc3)n2N)cc1
InChIInChI=1S/C23H28N6O3S/c1-16(2)18-8-10-19(11-9-18)32-15-20-27-28-23(29(20)24)33-13-12-21(30)26-22(31)25-14-17-6-4-3-5-7-17/h3-11,16H,12-15,24H2,1-2H3,(H2,25,26,30,31)
InChIKeyZIHNJVHJIOSPNE-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.20
Rot. Bonds10

About 3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide

3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide (PubChem CID 43052753) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
PubChem CID43052753
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
SMILESCC(C)c1ccc(OCc2nnc(SCCC(=O)NC(=O)NCc3ccccc3)n2N)cc1
InChIInChI=1S/C23H28N6O3S/c1-16(2)18-8-10-19(11-9-18)32-15-20-27-28-23(29(20)24)33-13-12-21(30)26-22(31)25-14-17-6-4-3-5-7-17/h3-11,16H,12-15,24H2,1-2H3,(H2,25,26,30,31)
InChIKeyZIHNJVHJIOSPNE-UHFFFAOYSA-N
XLogP3.20
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 43052738
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-phenacylacetamide
CID 51134659
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 24500214
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7646952
4-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578043
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 55385511
3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7647119
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 46827086
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7647032
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7646992
(2R)-2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9064495

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide?
The IUPAC name of 3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide (CID 43052753) is 3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide.
What is the SMILES notation for 3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide?
The canonical SMILES for 3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide is CC(C)c1ccc(OCc2nnc(SCCC(=O)NC(=O)NCc3ccccc3)n2N)cc1.
What is the InChIKey of 3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide?
The InChIKey is ZIHNJVHJIOSPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-16(2)18-8-10-19(11-9-18)32-15-20-27-28-23(29(20)24)33-13-12-21(30)26-22(31)25-14-17-6-4-3-5-7-17/h3-11,16H,12-15,24H2,1-2H3,(H2,25,26,30,31).
What are the key properties of 3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide?
3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide has a molecular weight of 468.58 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide is sourced from PubChem (CID 43052753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).