(7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C12H12N4OS — CID 137168354

IUPAC(7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCSc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1
InChIInChI=1S/C12H12N4OS/c1-18-9-4-2-8(3-5-9)10-6-11(17)15-12-13-7-14-16(10)12/h2-5,7,10H,6H2,1H3,(H,13,14,15,17)/t10-/m0/s1
InChIKeyZYXTUHXHDMQLID-JTQLQIEISA-N
MW260.32 g/mol
LogP1.93
Rot. Bonds2

About (7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137168354) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is (7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137168354
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name(7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCSc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1
InChIInChI=1S/C12H12N4OS/c1-18-9-4-2-8(3-5-9)10-6-11(17)15-12-13-7-14-16(10)12/h2-5,7,10H,6H2,1H3,(H,13,14,15,17)/t10-/m0/s1
InChIKeyZYXTUHXHDMQLID-JTQLQIEISA-N
XLogP1.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one with MolForge

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Related Compounds

(7S)-7-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094031
7-[4-(diethylamino)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4237846
(7R)-7-(4-nitrophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045183
(7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094232
(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129590
(7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129416
7-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4308185
(7R)-7-[4-[(3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094260
7-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 139320687
(7R)-7-(2-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137119585
7-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 3416943
(9S)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136664094

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137168354) is (7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CSc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1.
What is the InChIKey of (7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is ZYXTUHXHDMQLID-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N4OS/c1-18-9-4-2-8(3-5-9)10-6-11(17)15-12-13-7-14-16(10)12/h2-5,7,10H,6H2,1H3,(H,13,14,15,17)/t10-/m0/s1.
What are the key properties of (7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 260.32 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137168354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).