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

C18H11BrFN7 — CID 139508800

IUPAC3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)n3nc(Cc4ncccc4F)nc3c2Br)c1
InChIInChI=1S/C18H11BrFN7/c19-15-16(11-4-1-3-10(7-11)9-21)25-18(22)27-17(15)24-14(26-27)8-13-12(20)5-2-6-23-13/h1-7H,8H2,(H2,22,25)
InChIKeyMUNMLCIRBWOWJR-UHFFFAOYSA-N
MW424.24 g/mol
LogP3.13
Rot. Bonds3

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

3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 139508800) has the molecular formula C18H11BrFN7 and a molecular weight of 424.24 g/mol. Its IUPAC name is 3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
PubChem CID139508800
Molecular FormulaC18H11BrFN7
Molecular Weight424.24 g/mol
Exact Mass423.02
IUPAC Name3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)n3nc(Cc4ncccc4F)nc3c2Br)c1
InChIInChI=1S/C18H11BrFN7/c19-15-16(11-4-1-3-10(7-11)9-21)25-18(22)27-17(15)24-14(26-27)8-13-12(20)5-2-6-23-13/h1-7H,8H2,(H2,22,25)
InChIKeyMUNMLCIRBWOWJR-UHFFFAOYSA-N
XLogP3.13
TPSA105.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-amino-8-bromo-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
CID 139508840
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
7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146490637
8-bromo-7-chloro-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146443827
8-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-2-[(3-fluoro-2-pyridinyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 155210450
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-(6-amino-5-bromo-3-quinolin-6-ylpyrazin-2-yl)benzonitrile
CID 154604788
2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146490911
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-quinolin-8-ylbenzonitrile
CID 4189045

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 139508800) is 3-[5-amino-8-bromo-2-[(3-fluoro-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-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is N#Cc1cccc(-c2nc(N)n3nc(Cc4ncccc4F)nc3c2Br)c1.
What is the InChIKey of 3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is MUNMLCIRBWOWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFN7/c19-15-16(11-4-1-3-10(7-11)9-21)25-18(22)27-17(15)24-14(26-27)8-13-12(20)5-2-6-23-13/h1-7H,8H2,(H2,22,25).
What are the key properties of 3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 424.24 g/mol, XLogP of 3.13, 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-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 139508800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).