3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C19H11BrF3N7 — CID 139508840

IUPAC3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)n3nc(Cc4cccc(C(F)(F)F)n4)nc3c2Br)c1
InChIInChI=1S/C19H11BrF3N7/c20-15-16(11-4-1-3-10(7-11)9-24)28-18(25)30-17(15)27-14(29-30)8-12-5-2-6-13(26-12)19(21,22)23/h1-7H,8H2,(H2,25,28)
InChIKeyXTUQVYIAFBYLAP-UHFFFAOYSA-N
MW474.24 g/mol
LogP4.01
Rot. Bonds3

About 3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 139508840) has the molecular formula C19H11BrF3N7 and a molecular weight of 474.24 g/mol. Its IUPAC name is 3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
PubChem CID139508840
Molecular FormulaC19H11BrF3N7
Molecular Weight474.24 g/mol
Exact Mass473.02
IUPAC Name3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)n3nc(Cc4cccc(C(F)(F)F)n4)nc3c2Br)c1
InChIInChI=1S/C19H11BrF3N7/c20-15-16(11-4-1-3-10(7-11)9-24)28-18(25)30-17(15)27-14(29-30)8-12-5-2-6-13(26-12)19(21,22)23/h1-7H,8H2,(H2,25,28)
InChIKeyXTUQVYIAFBYLAP-UHFFFAOYSA-N
XLogP4.01
TPSA105.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.24
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
CID 139508800
3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
CID 139508728
3-[5-amino-8-[4-(methoxymethyl)-2-methyl-1,3-oxazol-5-yl]-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
CID 139508729
6-[[5-amino-7-(4-fluorophenyl)-8-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]pyridine-2-carbonitrile
CID 146490861
3-(5-amino-2-benzyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)benzonitrile
CID 149388971
3-(1,5-diaminoimidazol-4-yl)benzonitrile
CID 62481562
3-[2-amino-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
CID 162688128
8-bromo-7-chloro-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146443827
8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 153433698
3-[8-amino-2-[(2-fluoro-6-formylphenyl)methyl]-5-(4-methyl-1,3-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307304
3-(3-amino-6-bromo-7-methylimidazo[1,2-a]pyridin-2-yl)benzonitrile
CID 79730248
3-bromo-N'-tert-butyl-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidine-5-carboximidamide
CID 157038669

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 139508840) is 3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is N#Cc1cccc(-c2nc(N)n3nc(Cc4cccc(C(F)(F)F)n4)nc3c2Br)c1.
What is the InChIKey of 3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is XTUQVYIAFBYLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF3N7/c20-15-16(11-4-1-3-10(7-11)9-24)28-18(25)30-17(15)27-14(29-30)8-12-5-2-6-13(26-12)19(21,22)23/h1-7H,8H2,(H2,25,28).
What are the key properties of 3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 474.24 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 139508840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).