4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one

C23H27FN4O2S — CID 60595315

IUPAC4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCCCC(=O)c3ccc(F)cc3)n2N)c1
InChIInChI=1S/C23H27FN4O2S/c1-15(2)19-11-6-16(3)13-21(19)30-14-22-26-27-23(28(22)25)31-12-4-5-20(29)17-7-9-18(24)10-8-17/h6-11,13,15H,4-5,12,14,25H2,1-3H3
InChIKeyXXBPBVMGCAEPTL-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.90
Rot. Bonds10

About 4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one

4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 60595315) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
PubChem CID60595315
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCCCC(=O)c3ccc(F)cc3)n2N)c1
InChIInChI=1S/C23H27FN4O2S/c1-15(2)19-11-6-16(3)13-21(19)30-14-22-26-27-23(28(22)25)31-12-4-5-20(29)17-7-9-18(24)10-8-17/h6-11,13,15H,4-5,12,14,25H2,1-3H3
InChIKeyXXBPBVMGCAEPTL-UHFFFAOYSA-N
XLogP4.90
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 46429204
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
3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
CID 55846814
(2S)-N-(4-acetylphenyl)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41189625
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
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 9061986
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 27546090
N'-[(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 40882261
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 38977278
(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 31012756
1-(4-bromophenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21379593
(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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 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) is 4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one is Cc1ccc(C(C)C)c(OCc2nnc(SCCCC(=O)c3ccc(F)cc3)n2N)c1.
What is the InChIKey of 4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is XXBPBVMGCAEPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-15(2)19-11-6-16(3)13-21(19)30-14-22-26-27-23(28(22)25)31-12-4-5-20(29)17-7-9-18(24)10-8-17/h6-11,13,15H,4-5,12,14,25H2,1-3H3.
What are the key properties of 4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one?
4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 442.56 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 60595315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).