N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide

C16H17N5OS — CID 37196826

IUPACN-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ncccn2n1)NCCCc1ccccc1
InChIInChI=1S/C16H17N5OS/c22-14(17-9-4-8-13-6-2-1-3-7-13)12-23-16-19-15-18-10-5-11-21(15)20-16/h1-3,5-7,10-11H,4,8-9,12H2,(H,17,22)
InChIKeyNEBIQBPUVRBSSL-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.97
Rot. Bonds7

About N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide

N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide (PubChem CID 37196826) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
PubChem CID37196826
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC NameN-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ncccn2n1)NCCCc1ccccc1
InChIInChI=1S/C16H17N5OS/c22-14(17-9-4-8-13-6-2-1-3-7-13)12-23-16-19-15-18-10-5-11-21(15)20-16/h1-3,5-7,10-11H,4,8-9,12H2,(H,17,22)
InChIKeyNEBIQBPUVRBSSL-UHFFFAOYSA-N
XLogP1.97
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 52544189
2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 134010697
N-(2-phenylethyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 846435
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 24578546
2-(3-aminopyrazin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 106679306
N-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351214
N-(3-phenylpropyl)-2-phenylsulfanylacetamide
CID 2098867
N-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)benzamide
CID 47060460
N-(2-phenylethyl)-2-(4-phenylpyrimidin-2-yl)sulfanylacetamide
CID 6487647
N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351979
N-[2-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 37196904
N-(1-adamantyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 17458846

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The IUPAC name of N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide (CID 37196826) is N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide is O=C(CSc1nc2ncccn2n1)NCCCc1ccccc1.
What is the InChIKey of N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The InChIKey is NEBIQBPUVRBSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c22-14(17-9-4-8-13-6-2-1-3-7-13)12-23-16-19-15-18-10-5-11-21(15)20-16/h1-3,5-7,10-11H,4,8-9,12H2,(H,17,22).
What are the key properties of N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide has a molecular weight of 327.41 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide is sourced from PubChem (CID 37196826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).