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

C22H17BrFN7S — CID 164613360

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccc(F)cc3)[nH]n2)n2nc(SCc3ccc(Br)cc3)nc2n1
InChIInChI=1S/C22H17BrFN7S/c1-13-10-20(26-19-11-18(28-29-19)15-4-8-17(24)9-5-15)31-21(25-13)27-22(30-31)32-12-14-2-6-16(23)7-3-14/h2-11H,12H2,1H3,(H2,26,28,29)
InChIKeyQYUHWXJJQLLRBH-UHFFFAOYSA-N
MW510.40 g/mol
LogP5.76
Rot. Bonds6

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

2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164613360) has the molecular formula C22H17BrFN7S and a molecular weight of 510.40 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164613360
Molecular FormulaC22H17BrFN7S
Molecular Weight510.40 g/mol
Exact Mass509.04
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccc(F)cc3)[nH]n2)n2nc(SCc3ccc(Br)cc3)nc2n1
InChIInChI=1S/C22H17BrFN7S/c1-13-10-20(26-19-11-18(28-29-19)15-4-8-17(24)9-5-15)31-21(25-13)27-22(30-31)32-12-14-2-6-16(23)7-3-14/h2-11H,12H2,1H3,(H2,26,28,29)
InChIKeyQYUHWXJJQLLRBH-UHFFFAOYSA-N
XLogP5.76
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.40
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Related Compounds

CID 1087278
CID 1087278
CID 137648656
CID 137648656
CID 162643781
CID 162643781
CID 162644372
CID 162644372
CID 162646228
CID 162646228
CID 162649205
CID 162649205
CID 162653444
CID 162653444
CID 162653467
CID 162653467
CID 162661643
CID 162661643
CID 162662932
CID 162662932
CID 162674451
CID 162674451
CID 164609833
CID 164609833

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164613360) is 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-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-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2cc(-c3ccc(F)cc3)[nH]n2)n2nc(SCc3ccc(Br)cc3)nc2n1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QYUHWXJJQLLRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN7S/c1-13-10-20(26-19-11-18(28-29-19)15-4-8-17(24)9-5-15)31-21(25-13)27-22(30-31)32-12-14-2-6-16(23)7-3-14/h2-11H,12H2,1H3,(H2,26,28,29).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 510.40 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164613360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).