2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide

C18H20N8OS — CID 46305642

IUPAC2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide
SMILESCC(C(=O)Nc1c(C#N)cnn1C)n1c(N)nnc1SCCc1ccccc1
InChIInChI=1S/C18H20N8OS/c1-12(16(27)22-15-14(10-19)11-21-25(15)2)26-17(20)23-24-18(26)28-9-8-13-6-4-3-5-7-13/h3-7,11-12H,8-9H2,1-2H3,(H2,20,23)(H,22,27)
InChIKeyWMQWILWOZVRRQQ-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.00
Rot. Bonds7

About 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide

2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide (PubChem CID 46305642) has the molecular formula C18H20N8OS and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide.

Molecular Properties

Compound Name2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide
PubChem CID46305642
Molecular FormulaC18H20N8OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide
SMILESCC(C(=O)Nc1c(C#N)cnn1C)n1c(N)nnc1SCCc1ccccc1
InChIInChI=1S/C18H20N8OS/c1-12(16(27)22-15-14(10-19)11-21-25(15)2)26-17(20)23-24-18(26)28-9-8-13-6-4-3-5-7-13/h3-7,11-12H,8-9H2,1-2H3,(H2,20,23)(H,22,27)
InChIKeyWMQWILWOZVRRQQ-UHFFFAOYSA-N
XLogP2.00
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)propanamide
CID 46305767
ethyl 2-[[5-amino-4-[1-[(4-cyano-1-phenylpyrazol-5-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306458
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)butanamide
CID 46306059
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 46305646
N-(4-cyano-1-methylpyrazol-5-yl)-2-methoxy-2-phenylacetamide
CID 79504037
ethyl 2-[2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305771
2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573913
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide
CID 46305355
N-(4-cyano-1-methylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309878
phenyl N-(4-cyano-1-methylpyrazol-5-yl)carbamate
CID 79503955
2-amino-N-(4-cyano-1-methylpyrazol-5-yl)acetamide
CID 110470006
N-(4-cyano-1-methylpyrazol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 108737036

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide?
The IUPAC name of 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide (CID 46305642) is 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide.
What is the SMILES notation for 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide?
The canonical SMILES for 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide is CC(C(=O)Nc1c(C#N)cnn1C)n1c(N)nnc1SCCc1ccccc1.
What is the InChIKey of 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide?
The InChIKey is WMQWILWOZVRRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8OS/c1-12(16(27)22-15-14(10-19)11-21-25(15)2)26-17(20)23-24-18(26)28-9-8-13-6-4-3-5-7-13/h3-7,11-12H,8-9H2,1-2H3,(H2,20,23)(H,22,27).
What are the key properties of 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide?
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide has a molecular weight of 396.48 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide is sourced from PubChem (CID 46305642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).