2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C23H19BrFN7S — CID 164627416

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccn(Cc3ccc(F)cc3)n2)n2nc(SCc3ccc(Br)cc3)nc2n1
InChIInChI=1S/C23H19BrFN7S/c1-15-12-21(27-20-10-11-31(29-20)13-16-4-8-19(25)9-5-16)32-22(26-15)28-23(30-32)33-14-17-2-6-18(24)7-3-17/h2-12H,13-14H2,1H3,(H,27,29)
InChIKeyVOTLRZNIUGVBHK-UHFFFAOYSA-N
MW524.42 g/mol
LogP5.62
Rot. Bonds7

About 2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164627416) has the molecular formula C23H19BrFN7S and a molecular weight of 524.42 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164627416
Molecular FormulaC23H19BrFN7S
Molecular Weight524.42 g/mol
Exact Mass523.06
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccn(Cc3ccc(F)cc3)n2)n2nc(SCc3ccc(Br)cc3)nc2n1
InChIInChI=1S/C23H19BrFN7S/c1-15-12-21(27-20-10-11-31(29-20)13-16-4-8-19(25)9-5-16)32-22(26-15)28-23(30-32)33-14-17-2-6-18(24)7-3-17/h2-12H,13-14H2,1H3,(H,27,29)
InChIKeyVOTLRZNIUGVBHK-UHFFFAOYSA-N
XLogP5.62
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164627416) is 2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccn(Cc3ccc(F)cc3)n2)n2nc(SCc3ccc(Br)cc3)nc2n1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VOTLRZNIUGVBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN7S/c1-15-12-21(27-20-10-11-31(29-20)13-16-4-8-19(25)9-5-16)32-22(26-15)28-23(30-32)33-14-17-2-6-18(24)7-3-17/h2-12H,13-14H2,1H3,(H,27,29).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 524.42 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164627416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).