5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C14H13FN4OS — CID 1472930

IUPAC5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2nc3nc(SC)nn3cc2C)cc1F
InChIInChI=1S/C14H13FN4OS/c1-8-7-19-13(17-14(18-19)21-3)16-12(8)9-4-5-11(20-2)10(15)6-9/h4-7H,1-3H3
InChIKeyCOAHTFZYHFPDNP-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.97
Rot. Bonds3

About 5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1472930) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1472930
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2nc3nc(SC)nn3cc2C)cc1F
InChIInChI=1S/C14H13FN4OS/c1-8-7-19-13(17-14(18-19)21-3)16-12(8)9-4-5-11(20-2)10(15)6-9/h4-7H,1-3H3
InChIKeyCOAHTFZYHFPDNP-UHFFFAOYSA-N
XLogP2.97
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1472930) is 5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2nc3nc(SC)nn3cc2C)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is COAHTFZYHFPDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c1-8-7-19-13(17-14(18-19)21-3)16-12(8)9-4-5-11(20-2)10(15)6-9/h4-7H,1-3H3.
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 304.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1472930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).