2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C14H14N4S — CID 52544189

IUPAC2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(CCCSc2nc3ncccn3n2)cc1
InChIInChI=1S/C14H14N4S/c1-2-6-12(7-3-1)8-4-11-19-14-16-13-15-9-5-10-18(13)17-14/h1-3,5-7,9-10H,4,8,11H2
InChIKeyGUORFNSYTIKJTG-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.85
Rot. Bonds5

About 2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 52544189) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID52544189
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(CCCSc2nc3ncccn3n2)cc1
InChIInChI=1S/C14H14N4S/c1-2-6-12(7-3-1)8-4-11-19-14-16-13-15-9-5-10-18(13)17-14/h1-3,5-7,9-10H,4,8,11H2
InChIKeyGUORFNSYTIKJTG-UHFFFAOYSA-N
XLogP2.85
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 134010697
N-(3-phenylpropyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 37196826
2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione
CID 16580530
3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one
CID 17454946
2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 47134889
2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 51111566
N-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)benzamide
CID 47060460
2-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,3-oxazole
CID 18130908
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride
CID 17469928
4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide
CID 18130922
2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 37198095
3-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 51108675

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 52544189) is 2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is c1ccc(CCCSc2nc3ncccn3n2)cc1.
What is the InChIKey of 2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is GUORFNSYTIKJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-2-6-12(7-3-1)8-4-11-19-14-16-13-15-9-5-10-18(13)17-14/h1-3,5-7,9-10H,4,8,11H2.
What are the key properties of 2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 270.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 52544189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).