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

C12H14N4OS — CID 594074

IUPACN-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(SCCc2ccccc2)n[nH]1
InChIInChI=1S/C12H14N4OS/c1-9(17)13-11-14-12(16-15-11)18-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,13,14,15,16,17)
InChIKeyNTMAWJXCFZIAMF-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.10
Rot. Bonds5

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

N-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide (PubChem CID 594074) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
PubChem CID594074
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(SCCc2ccccc2)n[nH]1
InChIInChI=1S/C12H14N4OS/c1-9(17)13-11-14-12(16-15-11)18-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,13,14,15,16,17)
InChIKeyNTMAWJXCFZIAMF-UHFFFAOYSA-N
XLogP2.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
The IUPAC name of N-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide (CID 594074) is N-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide.
What is the SMILES notation for N-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
The canonical SMILES for N-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide is CC(=O)Nc1nc(SCCc2ccccc2)n[nH]1.
What is the InChIKey of N-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
The InChIKey is NTMAWJXCFZIAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-9(17)13-11-14-12(16-15-11)18-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,13,14,15,16,17).
What are the key properties of N-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
N-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide has a molecular weight of 262.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-phenylethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide is sourced from PubChem (CID 594074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).