7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C16H17BrFN5OS — CID 3236589

IUPAC7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1nc2n(n1)C(c1cc(Br)ccc1F)C(C(=O)N(C)C)=C(C)N2
InChIInChI=1S/C16H17BrFN5OS/c1-8-12(14(24)22(2)3)13(10-7-9(17)5-6-11(10)18)23-15(19-8)20-16(21-23)25-4/h5-7,13H,1-4H3,(H,19,20,21)
InChIKeySNWWQRITSUDZLL-UHFFFAOYSA-N
MW426.32 g/mol
LogP3.28
Rot. Bonds3

About 7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3236589) has the molecular formula C16H17BrFN5OS and a molecular weight of 426.32 g/mol. Its IUPAC name is 7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3236589
Molecular FormulaC16H17BrFN5OS
Molecular Weight426.32 g/mol
Exact Mass425.03
IUPAC Name7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1nc2n(n1)C(c1cc(Br)ccc1F)C(C(=O)N(C)C)=C(C)N2
InChIInChI=1S/C16H17BrFN5OS/c1-8-12(14(24)22(2)3)13(10-7-9(17)5-6-11(10)18)23-15(19-8)20-16(21-23)25-4/h5-7,13H,1-4H3,(H,19,20,21)
InChIKeySNWWQRITSUDZLL-UHFFFAOYSA-N
XLogP3.28
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3236589) is 7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CSc1nc2n(n1)C(c1cc(Br)ccc1F)C(C(=O)N(C)C)=C(C)N2.
What is the InChIKey of 7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SNWWQRITSUDZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN5OS/c1-8-12(14(24)22(2)3)13(10-7-9(17)5-6-11(10)18)23-15(19-8)20-16(21-23)25-4/h5-7,13H,1-4H3,(H,19,20,21).
What are the key properties of 7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 426.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-fluorophenyl)-N,N,5-trimethyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3236589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).