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

C16H17ClN6OS2 — CID 46306076

IUPAC2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nccs1)n1c(N)nnc1SCc1ccccc1Cl
InChIInChI=1S/C16H17ClN6OS2/c1-2-12(13(24)20-15-19-7-8-25-15)23-14(18)21-22-16(23)26-9-10-5-3-4-6-11(10)17/h3-8,12H,2,9H2,1H3,(H2,18,21)(H,19,20,24)
InChIKeyZJCVPMANUBMYFQ-UHFFFAOYSA-N
MW408.94 g/mol
LogP3.85
Rot. Bonds7

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

2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 46306076) has the molecular formula C16H17ClN6OS2 and a molecular weight of 408.94 g/mol. Its IUPAC name is 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide
PubChem CID46306076
Molecular FormulaC16H17ClN6OS2
Molecular Weight408.94 g/mol
Exact Mass408.06
IUPAC Name2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nccs1)n1c(N)nnc1SCc1ccccc1Cl
InChIInChI=1S/C16H17ClN6OS2/c1-2-12(13(24)20-15-19-7-8-25-15)23-14(18)21-22-16(23)26-9-10-5-3-4-6-11(10)17/h3-8,12H,2,9H2,1H3,(H2,18,21)(H,19,20,24)
InChIKeyZJCVPMANUBMYFQ-UHFFFAOYSA-N
XLogP3.85
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide with MolForge

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Related Compounds

methyl 2-[[5-amino-4-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306405
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide
CID 46306059
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-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 46306108
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46305995
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
methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 46306090
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305853
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 46306243
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 46305996

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide (CID 46306076) is 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide is CCC(C(=O)Nc1nccs1)n1c(N)nnc1SCc1ccccc1Cl.
What is the InChIKey of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is ZJCVPMANUBMYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6OS2/c1-2-12(13(24)20-15-19-7-8-25-15)23-14(18)21-22-16(23)26-9-10-5-3-4-6-11(10)17/h3-8,12H,2,9H2,1H3,(H2,18,21)(H,19,20,24).
What are the key properties of 2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide?
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 408.94 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 46306076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).