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

C19H18N4OS — CID 135616263

IUPAC7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3ccccc3)Nc3nc(SC)nn32)cc1
InChIInChI=1S/C19H18N4OS/c1-24-15-10-8-14(9-11-15)17-12-16(13-6-4-3-5-7-13)20-18-21-19(25-2)22-23(17)18/h3-12,17H,1-2H3,(H,20,21,22)
InChIKeyJUKQCOJRZUVGMU-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.06
Rot. Bonds4

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

7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135616263) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID135616263
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2C=C(c3ccccc3)Nc3nc(SC)nn32)cc1
InChIInChI=1S/C19H18N4OS/c1-24-15-10-8-14(9-11-15)17-12-16(13-6-4-3-5-7-13)20-18-21-19(25-2)22-23(17)18/h3-12,17H,1-2H3,(H,20,21,22)
InChIKeyJUKQCOJRZUVGMU-UHFFFAOYSA-N
XLogP4.06
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 135616263) is 7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2C=C(c3ccccc3)Nc3nc(SC)nn32)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JUKQCOJRZUVGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-24-15-10-8-14(9-11-15)17-12-16(13-6-4-3-5-7-13)20-18-21-19(25-2)22-23(17)18/h3-12,17H,1-2H3,(H,20,21,22).
What are the key properties of 7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 350.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-2-methylsulfanyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135616263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).