4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile

C19H11BrF3N5 — CID 2513903

IUPAC4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C19H11BrF3N5/c20-14-7-5-12(6-8-14)15-9-16(13-3-1-11(10-24)2-4-13)28-18(25-15)26-17(27-28)19(21,22)23/h1-9,16H,(H,25,26,27)/t16-/m0/s1
InChIKeyIXHCWMLMCBACAD-INIZCTEOSA-N
MW446.23 g/mol
LogP4.99
Rot. Bonds2

About 4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile

4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (PubChem CID 2513903) has the molecular formula C19H11BrF3N5 and a molecular weight of 446.23 g/mol. Its IUPAC name is 4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
PubChem CID2513903
Molecular FormulaC19H11BrF3N5
Molecular Weight446.23 g/mol
Exact Mass445.01
IUPAC Name4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc(C(F)(F)F)nn32)cc1
InChIInChI=1S/C19H11BrF3N5/c20-14-7-5-12(6-8-14)15-9-16(13-3-1-11(10-24)2-4-13)28-18(25-15)26-17(27-28)19(21,22)23/h1-9,16H,(H,25,26,27)/t16-/m0/s1
InChIKeyIXHCWMLMCBACAD-INIZCTEOSA-N
XLogP4.99
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.23
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (CID 2513903) is 4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is N#Cc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc(C(F)(F)F)nn32)cc1.
What is the InChIKey of 4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The InChIKey is IXHCWMLMCBACAD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H11BrF3N5/c20-14-7-5-12(6-8-14)15-9-16(13-3-1-11(10-24)2-4-13)28-18(25-15)26-17(27-28)19(21,22)23/h1-9,16H,(H,25,26,27)/t16-/m0/s1.
What are the key properties of 4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile has a molecular weight of 446.23 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-5-(4-bromophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 2513903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).