2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

C17H22N6O3S — CID 46306156

IUPAC2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)n2c(N)nnc2SCC#N)cc1OC
InChIInChI=1S/C17H22N6O3S/c1-11(23-16(19)21-22-17(23)27-9-7-18)15(24)20-8-6-12-4-5-13(25-2)14(10-12)26-3/h4-5,10-11H,6,8-9H2,1-3H3,(H2,19,21)(H,20,24)
InChIKeyHVCBNVNFQWIMJU-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.41
Rot. Bonds9

About 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 46306156) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
PubChem CID46306156
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)n2c(N)nnc2SCC#N)cc1OC
InChIInChI=1S/C17H22N6O3S/c1-11(23-16(19)21-22-17(23)27-9-7-18)15(24)20-8-6-12-4-5-13(25-2)14(10-12)26-3/h4-5,10-11H,6,8-9H2,1-3H3,(H2,19,21)(H,20,24)
InChIKeyHVCBNVNFQWIMJU-UHFFFAOYSA-N
XLogP1.41
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
5-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65339756
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 162388053
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxypropyl)urea
CID 108891349
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982057
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7731000
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 3408500
(2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 93301649

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 46306156) is 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)C(C)n2c(N)nnc2SCC#N)cc1OC.
What is the InChIKey of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is HVCBNVNFQWIMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-11(23-16(19)21-22-17(23)27-9-7-18)15(24)20-8-6-12-4-5-13(25-2)14(10-12)26-3/h4-5,10-11H,6,8-9H2,1-3H3,(H2,19,21)(H,20,24).
What are the key properties of 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 390.47 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 46306156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).