6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H19N5OS — CID 4220801

IUPAC6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2cnc3nc(SCC=Cc4ccccc4)nn3c2N)cc1
InChIInChI=1S/C21H19N5OS/c1-27-17-11-9-16(10-12-17)18-14-23-20-24-21(25-26(20)19(18)22)28-13-5-8-15-6-3-2-4-7-15/h2-12,14H,13,22H2,1H3
InChIKeySQVRRBQKPVFIEJ-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.19
Rot. Bonds6

About 6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 4220801) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID4220801
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2cnc3nc(SCC=Cc4ccccc4)nn3c2N)cc1
InChIInChI=1S/C21H19N5OS/c1-27-17-11-9-16(10-12-17)18-14-23-20-24-21(25-26(20)19(18)22)28-13-5-8-15-6-3-2-4-7-15/h2-12,14H,13,22H2,1H3
InChIKeySQVRRBQKPVFIEJ-UHFFFAOYSA-N
XLogP4.19
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[4-(3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 5329447
6-(4-Methoxy-phenyl)-3-phenyl-pyrazolo[1,5-a]pyrimidine
CID 5329337
6-(4-Methoxyphenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 5329457
6-(4-Methoxyphenyl)-3-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidine
CID 5329458
6-(4-Methoxyphenyl)-3-(3-thienyl)-pyrazolo(1,5-a)pyrimidine
CID 5329468
Dimethyl(3-{4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy}propyl)amine
CID 5329449
4-[3-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329466
2-Fluoro-4-[6-methyl-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl methyl ether
CID 1472930
3-(4-Fluorophenyl)-6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1474443
6-(4-methoxyphenyl)-3-(pyridin-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662866
2-(Methylsulfanyl)-7-(4-phenoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 1482341
2-(4-Methoxyphenyl)-6-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 754802

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 4220801) is 6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1ccc(-c2cnc3nc(SCC=Cc4ccccc4)nn3c2N)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SQVRRBQKPVFIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-27-17-11-9-16(10-12-17)18-14-23-20-24-21(25-26(20)19(18)22)28-13-5-8-15-6-3-2-4-7-15/h2-12,14H,13,22H2,1H3.
What are the key properties of 6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 389.48 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 4220801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).