2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide

C13H17N5OS — CID 63466569

IUPAC2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide
SMILESCc1nnc(SCC(N)(C(N)=O)c2ccccc2)n1C
InChIInChI=1S/C13H17N5OS/c1-9-16-17-12(18(9)2)20-8-13(15,11(14)19)10-6-4-3-5-7-10/h3-7H,8,15H2,1-2H3,(H2,14,19)
InChIKeyZEFDZUBAVOEIGJ-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.56
Rot. Bonds5

About 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide

2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide (PubChem CID 63466569) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide.

Molecular Properties

Compound Name2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide
PubChem CID63466569
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide
SMILESCc1nnc(SCC(N)(C(N)=O)c2ccccc2)n1C
InChIInChI=1S/C13H17N5OS/c1-9-16-17-12(18(9)2)20-8-13(15,11(14)19)10-6-4-3-5-7-10/h3-7H,8,15H2,1-2H3,(H2,14,19)
InChIKeyZEFDZUBAVOEIGJ-UHFFFAOYSA-N
XLogP0.56
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
2-[4-Methyl-5-(2-phenylethyl)-1,2,4-triazol-3-ylthio]acetamide
CID 6465714
2-{[4-ethyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6469698
2-{[4-allyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6470018
2-(5-Benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
CID 648175
N-tert-Butyl-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650636
2-{[5-methyl-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 864315
2-[[5-(4-Tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4819933
methyl [(4-methyl-5-{[(phenylacetyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]acetate
CID 866653
N-{[5-(allylsulfanyl)-4-isopropyl-4H-1,2,4-triazol-3-yl]methyl}-2-methylbenzenecarboxamide
CID 3512895
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide
CID 71601398
N-tert-butyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071680

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide?
The IUPAC name of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide (CID 63466569) is 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide.
What is the SMILES notation for 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide?
The canonical SMILES for 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide is Cc1nnc(SCC(N)(C(N)=O)c2ccccc2)n1C.
What is the InChIKey of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide?
The InChIKey is ZEFDZUBAVOEIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9-16-17-12(18(9)2)20-8-13(15,11(14)19)10-6-4-3-5-7-10/h3-7H,8,15H2,1-2H3,(H2,14,19).
What are the key properties of 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide?
2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide has a molecular weight of 291.38 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide is sourced from PubChem (CID 63466569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).