2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C12H10N4S — CID 14155083

IUPAC2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(CSc2nc3ncccn3n2)cc1
InChIInChI=1S/C12H10N4S/c1-2-5-10(6-3-1)9-17-12-14-11-13-7-4-8-16(11)15-12/h1-8H,9H2
InChIKeyQBNAOWLPAXLFLO-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.42
Rot. Bonds3

About 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 14155083) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID14155083
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESc1ccc(CSc2nc3ncccn3n2)cc1
InChIInChI=1S/C12H10N4S/c1-2-5-10(6-3-1)9-17-12-14-11-13-7-4-8-16(11)15-12/h1-8H,9H2
InChIKeyQBNAOWLPAXLFLO-UHFFFAOYSA-N
XLogP2.42
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-phenyl-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662914
2-Benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 699679
2-Phenyl-(1,2,4)triazolo(1,5-a)pyrimidine
CID 327263
2-(Benzylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 2766934
2-(Methylthio)-7-(4-phenylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1482338
1-(Phenylmethyl)-4-(phenylmethylthio)pyrazolo[3,4-d]pyrimidine
CID 3842823
4-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]pyridine
CID 664949
2-(3-Benzylsulfanyl-[1,2,4]triazol-4-yl)-pyridine
CID 650266
Methyl 7-styryl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl sulfide
CID 5707869
2-(Methylsulfanyl)-5-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidine
CID 1478118
3-[4-allyl-5-(benzylthio)-4H-1,2,4-triazol-3-yl]pyridine
CID 972729
6-phenyl-3-(3-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662553

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 14155083) is 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is c1ccc(CSc2nc3ncccn3n2)cc1.
What is the InChIKey of 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QBNAOWLPAXLFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c1-2-5-10(6-3-1)9-17-12-14-11-13-7-4-8-16(11)15-12/h1-8H,9H2.
What are the key properties of 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 242.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 14155083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).