1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one

C14H12N4OS — CID 2815970

IUPAC1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1cc(-c2ccccc2)nc2ncnn12
InChIInChI=1S/C14H12N4OS/c1-10(19)8-20-13-7-12(11-5-3-2-4-6-11)17-14-15-9-16-18(13)14/h2-7,9H,8H2,1H3
InChIKeyLBUXZTQNWRBDTE-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.47
Rot. Bonds4

About 1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one

1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one (PubChem CID 2815970) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one
PubChem CID2815970
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1cc(-c2ccccc2)nc2ncnn12
InChIInChI=1S/C14H12N4OS/c1-10(19)8-20-13-7-12(11-5-3-2-4-6-11)17-14-15-9-16-18(13)14/h2-7,9H,8H2,1H3
InChIKeyLBUXZTQNWRBDTE-UHFFFAOYSA-N
XLogP2.47
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2295889
3,3-Dimethyl-1-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylbutan-2-one
CID 2653436
1-(2-Benzylsulfanyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 3162818
5-Methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1255801
2-Benzylsulfanyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 699679
7-Ethylsulfanyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 1988312
Ethyl 2-[(5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]acetate
CID 2813711
3-Oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio]butanoic acid ethyl ester
CID 2815914
2-[(2,5-Dimethyl-3-phenyl-7-pyrazolo[1,5-a]pyrimidinyl)thio]acetonitrile
CID 665776
2-Propanone, 1-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio]-
CID 2989016
2-[(2,5-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1-phenylethanone
CID 5309837
Methyl 7-styryl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl sulfide
CID 5707869

Frequently Asked Questions

What is the IUPAC name of 1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one (CID 2815970) is 1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one is CC(=O)CSc1cc(-c2ccccc2)nc2ncnn12.
What is the InChIKey of 1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one?
The InChIKey is LBUXZTQNWRBDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-10(19)8-20-13-7-12(11-5-3-2-4-6-11)17-14-15-9-16-18(13)14/h2-7,9H,8H2,1H3.
What are the key properties of 1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one?
1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one has a molecular weight of 284.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 2815970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).