2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride

C13H11ClN8S — CID 17469928

IUPAC2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride
SMILESCl.c1ccc(-n2nnnc2CSc2nc3ncccn3n2)cc1
InChIInChI=1S/C13H10N8S.ClH/c1-2-5-10(6-3-1)21-11(16-18-19-21)9-22-13-15-12-14-7-4-8-20(12)17-13;/h1-8H,9H2;1H
InChIKeyQFOOOQCSZYWTEH-UHFFFAOYSA-N
MW346.81 g/mol
LogP1.81
Rot. Bonds4

About 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride

2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride (PubChem CID 17469928) has the molecular formula C13H11ClN8S and a molecular weight of 346.81 g/mol. Its IUPAC name is 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride
PubChem CID17469928
Molecular FormulaC13H11ClN8S
Molecular Weight346.81 g/mol
Exact Mass346.05
IUPAC Name2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride
SMILESCl.c1ccc(-n2nnnc2CSc2nc3ncccn3n2)cc1
InChIInChI=1S/C13H10N8S.ClH/c1-2-5-10(6-3-1)21-11(16-18-19-21)9-22-13-15-12-14-7-4-8-20(12)17-13;/h1-8H,9H2;1H
InChIKeyQFOOOQCSZYWTEH-UHFFFAOYSA-N
XLogP1.81
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride with MolForge

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Related Compounds

2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 134010697
2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 52544189
2-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,3-oxazole
CID 18130908
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
5-bromo-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]pyridine
CID 47023498
3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 27715089
2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 51111566
5-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-1-phenyltetrazole
CID 18131089
2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 37198095
N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351550
3-bromo-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 1391204
N-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)benzamide
CID 47060460

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride?
The IUPAC name of 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride (CID 17469928) is 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride.
What is the SMILES notation for 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride?
The canonical SMILES for 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride is Cl.c1ccc(-n2nnnc2CSc2nc3ncccn3n2)cc1.
What is the InChIKey of 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride?
The InChIKey is QFOOOQCSZYWTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N8S.ClH/c1-2-5-10(6-3-1)21-11(16-18-19-21)9-22-13-15-12-14-7-4-8-20(12)17-13;/h1-8H,9H2;1H.
What are the key properties of 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride?
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride has a molecular weight of 346.81 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;hydrochloride is sourced from PubChem (CID 17469928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).