2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide

C25H24ClN5O2S — CID 46306045

IUPAC2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(Oc2ccccc2)cc1)n1c(N)nnc1SCc1ccccc1Cl
InChIInChI=1S/C25H24ClN5O2S/c1-2-22(31-24(27)29-30-25(31)34-16-17-8-6-7-11-21(17)26)23(32)28-18-12-14-20(15-13-18)33-19-9-4-3-5-10-19/h3-15,22H,2,16H2,1H3,(H2,27,29)(H,28,32)
InChIKeyBXTAMXFFILPYOK-UHFFFAOYSA-N
MW494.02 g/mol
LogP6.19
Rot. Bonds9

About 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide

2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide (PubChem CID 46306045) has the molecular formula C25H24ClN5O2S and a molecular weight of 494.02 g/mol. Its IUPAC name is 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide.

Molecular Properties

Compound Name2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
PubChem CID46306045
Molecular FormulaC25H24ClN5O2S
Molecular Weight494.02 g/mol
Exact Mass493.13
IUPAC Name2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(Oc2ccccc2)cc1)n1c(N)nnc1SCc1ccccc1Cl
InChIInChI=1S/C25H24ClN5O2S/c1-2-22(31-24(27)29-30-25(31)34-16-17-8-6-7-11-21(17)26)23(32)28-18-12-14-20(15-13-18)33-19-9-4-3-5-10-19/h3-15,22H,2,16H2,1H3,(H2,27,29)(H,28,32)
InChIKeyBXTAMXFFILPYOK-UHFFFAOYSA-N
XLogP6.19
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035
ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306537
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 46306058
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 46306076
ethyl 4-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]benzoate
CID 46306002
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(3-chloro-4-methoxyphenyl)butanamide
CID 46305865
diethyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]butanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46306116
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide
CID 46306059
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide
CID 27244905
ethyl 2-[[5-amino-4-[1-(4-bromoanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306525
ethyl 2-[[5-amino-4-[1-(4-ethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306504
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide
CID 27245658

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide?
The IUPAC name of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide (CID 46306045) is 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide.
What is the SMILES notation for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide?
The canonical SMILES for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide is CCC(C(=O)Nc1ccc(Oc2ccccc2)cc1)n1c(N)nnc1SCc1ccccc1Cl.
What is the InChIKey of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide?
The InChIKey is BXTAMXFFILPYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S/c1-2-22(31-24(27)29-30-25(31)34-16-17-8-6-7-11-21(17)26)23(32)28-18-12-14-20(15-13-18)33-19-9-4-3-5-10-19/h3-15,22H,2,16H2,1H3,(H2,27,29)(H,28,32).
What are the key properties of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide?
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide has a molecular weight of 494.02 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)butanamide is sourced from PubChem (CID 46306045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).