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

C13H16N4OS — CID 665244

IUPACN-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(SCCCc2ccccc2)n[nH]1
InChIInChI=1S/C13H16N4OS/c1-10(18)14-12-15-13(17-16-12)19-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H2,14,15,16,17,18)
InChIKeyJJAUBHJBEBPWNB-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.49
Rot. Bonds6

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

N-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide (PubChem CID 665244) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
PubChem CID665244
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(SCCCc2ccccc2)n[nH]1
InChIInChI=1S/C13H16N4OS/c1-10(18)14-12-15-13(17-16-12)19-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H2,14,15,16,17,18)
InChIKeyJJAUBHJBEBPWNB-UHFFFAOYSA-N
XLogP2.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
The IUPAC name of N-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide (CID 665244) is N-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide.
What is the SMILES notation for N-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
The canonical SMILES for N-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide is CC(=O)Nc1nc(SCCCc2ccccc2)n[nH]1.
What is the InChIKey of N-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
The InChIKey is JJAUBHJBEBPWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-10(18)14-12-15-13(17-16-12)19-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H2,14,15,16,17,18).
What are the key properties of N-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
N-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide has a molecular weight of 276.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-phenylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide is sourced from PubChem (CID 665244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).