7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C14H16N4OS — CID 3236995

IUPAC7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(C)Nc3nc(SC)nn32)cc1
InChIInChI=1S/C14H16N4OS/c1-9-8-12(10-4-6-11(19-2)7-5-10)18-13(15-9)16-14(17-18)20-3/h4-8,12H,1-3H3,(H,15,16,17)
InChIKeyCYRINNQESKZHGL-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.93
Rot. Bonds3

About 7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3236995) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3236995
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(C)Nc3nc(SC)nn32)cc1
InChIInChI=1S/C14H16N4OS/c1-9-8-12(10-4-6-11(19-2)7-5-10)18-13(15-9)16-14(17-18)20-3/h4-8,12H,1-3H3,(H,15,16,17)
InChIKeyCYRINNQESKZHGL-UHFFFAOYSA-N
XLogP2.93
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3236995) is 7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2C=C(C)Nc3nc(SC)nn32)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is CYRINNQESKZHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-9-8-12(10-4-6-11(19-2)7-5-10)18-13(15-9)16-14(17-18)20-3/h4-8,12H,1-3H3,(H,15,16,17).
What are the key properties of 7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 288.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3236995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).