2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide

C16H23N5OS — CID 46305379

IUPAC2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccccc1C(C)C)n1c(N)nnc1SC
InChIInChI=1S/C16H23N5OS/c1-5-13(21-15(17)19-20-16(21)23-4)14(22)18-12-9-7-6-8-11(12)10(2)3/h6-10,13H,5H2,1-4H3,(H2,17,19)(H,18,22)
InChIKeyUDCXSZORXCCBIP-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.30
Rot. Bonds6

About 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide

2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide (PubChem CID 46305379) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide.

Molecular Properties

Compound Name2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
PubChem CID46305379
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccccc1C(C)C)n1c(N)nnc1SC
InChIInChI=1S/C16H23N5OS/c1-5-13(21-15(17)19-20-16(21)23-4)14(22)18-12-9-7-6-8-11(12)10(2)3/h6-10,13H,5H2,1-4H3,(H2,17,19)(H,18,22)
InChIKeyUDCXSZORXCCBIP-UHFFFAOYSA-N
XLogP3.30
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305853
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 46305428
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)butanamide
CID 27245658
(2R)-2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)butanamide
CID 27244905
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(5-chloro-2-methoxyphenyl)butanamide
CID 46305388
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide
CID 46305355
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide
CID 4069962
methyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305462
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide
CID 46306185
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(3,4-dichlorophenyl)butanamide
CID 46306035
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 9308715
ethyl 2-[[5-amino-4-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306537

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide?
The IUPAC name of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide (CID 46305379) is 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide.
What is the SMILES notation for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide?
The canonical SMILES for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide is CCC(C(=O)Nc1ccccc1C(C)C)n1c(N)nnc1SC.
What is the InChIKey of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide?
The InChIKey is UDCXSZORXCCBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-5-13(21-15(17)19-20-16(21)23-4)14(22)18-12-9-7-6-8-11(12)10(2)3/h6-10,13H,5H2,1-4H3,(H2,17,19)(H,18,22).
What are the key properties of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide?
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide has a molecular weight of 333.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 46305379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).