N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide

C15H20N4OS — CID 50968698

IUPACN-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide
SMILESCSCC[C@H](NC(C)=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C15H20N4OS/c1-11(20)16-13(8-9-21-2)15-17-14(18-19-15)10-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,20)(H,17,18,19)/t13-/m0/s1
InChIKeyDDQXTRXTEUPNGB-ZDUSSCGKSA-N
MW304.42 g/mol
LogP2.33
Rot. Bonds7

About N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide

N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide (PubChem CID 50968698) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide
PubChem CID50968698
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC NameN-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide
SMILESCSCC[C@H](NC(C)=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C15H20N4OS/c1-11(20)16-13(8-9-21-2)15-17-14(18-19-15)10-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,20)(H,17,18,19)/t13-/m0/s1
InChIKeyDDQXTRXTEUPNGB-ZDUSSCGKSA-N
XLogP2.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide?
The IUPAC name of N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide (CID 50968698) is N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide?
The canonical SMILES for N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide is CSCC[C@H](NC(C)=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide?
The InChIKey is DDQXTRXTEUPNGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-11(20)16-13(8-9-21-2)15-17-14(18-19-15)10-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,16,20)(H,17,18,19)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide?
N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide has a molecular weight of 304.42 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-methylsulfanylpropyl]acetamide is sourced from PubChem (CID 50968698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).