6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione

C12H9N5S — CID 10934073

IUPAC6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione
SMILESS=c1ncc(-n2cncn2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C12H9N5S/c18-12-14-6-10(17-8-13-7-15-17)11(16-12)9-4-2-1-3-5-9/h1-8H,(H,14,16,18)
InChIKeyWIEIFQQMEHRUAB-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.39
Rot. Bonds2

About 6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione

6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione (PubChem CID 10934073) has the molecular formula C12H9N5S and a molecular weight of 255.31 g/mol. Its IUPAC name is 6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione
PubChem CID10934073
Molecular FormulaC12H9N5S
Molecular Weight255.31 g/mol
Exact Mass255.06
IUPAC Name6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione
SMILESS=c1ncc(-n2cncn2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C12H9N5S/c18-12-14-6-10(17-8-13-7-15-17)11(16-12)9-4-2-1-3-5-9/h1-8H,(H,14,16,18)
InChIKeyWIEIFQQMEHRUAB-UHFFFAOYSA-N
XLogP2.39
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4,5-triphenyl-1H-pyrrol-3-yl)-1,2,4-triazole
CID 132534548
2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride
CID 50853299
N-ethyl-3-phenyl-4-(1,2,4-triazol-1-yl)pyrazole-1-carboxamide
CID 1486536
4-(1,2,4-triazol-1-yl)quinolin-2-amine
CID 170518666
(1S)-1-[2-(1,2,4-triazol-1-yl)phenyl]ethanol
CID 63372128
2-[2-(1,2,4-triazol-1-yl)phenyl]propan-2-amine
CID 117291049
5-phenyl-4-phenyldiazenyl-2-(1,2,4-triazol-1-yl)phenol
CID 135512763
acetylene;1-phenyl-1,2,4-triazole;propane
CID 142158899
5-iodo-2-(1,2,4-triazol-1-yl)pyrimidine
CID 116649073
2-phenyl-6-(1,2,4-triazol-1-yl)pyrimidin-4-amine
CID 112559852
5-[2-(1,2,4-triazol-1-yl)phenyl]-2H-tetrazole
CID 174983563
N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine
CID 79730381

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione (CID 10934073) is 6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione is S=c1ncc(-n2cncn2)c(-c2ccccc2)[nH]1.
What is the InChIKey of 6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione?
The InChIKey is WIEIFQQMEHRUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5S/c18-12-14-6-10(17-8-13-7-15-17)11(16-12)9-4-2-1-3-5-9/h1-8H,(H,14,16,18).
What are the key properties of 6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione?
6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione has a molecular weight of 255.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-5-(1,2,4-triazol-1-yl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 10934073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).