3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile

C18H14FN5 — CID 136727819

IUPAC3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2C[C@H](c3ccccc3F)Nc3ncnn32)c1
InChIInChI=1S/C18H14FN5/c19-15-7-2-1-6-14(15)16-9-17(24-18(23-16)21-11-22-24)13-5-3-4-12(8-13)10-20/h1-8,11,16-17H,9H2,(H,21,22,23)/t16-,17-/m1/s1
InChIKeyZCCYWXJGICPNJW-IAGOWNOFSA-N
MW319.34 g/mol
LogP3.44
Rot. Bonds2

About 3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile

3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (PubChem CID 136727819) has the molecular formula C18H14FN5 and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
PubChem CID136727819
Molecular FormulaC18H14FN5
Molecular Weight319.34 g/mol
Exact Mass319.12
IUPAC Name3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2C[C@H](c3ccccc3F)Nc3ncnn32)c1
InChIInChI=1S/C18H14FN5/c19-15-7-2-1-6-14(15)16-9-17(24-18(23-16)21-11-22-24)13-5-3-4-12(8-13)10-20/h1-8,11,16-17H,9H2,(H,21,22,23)/t16-,17-/m1/s1
InChIKeyZCCYWXJGICPNJW-IAGOWNOFSA-N
XLogP3.44
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137143098
7-(2-fluorophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5012186
5-(4-chlorophenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135616474
(5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 937446
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
(5S,7R)-7-(3-methylphenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 938557
7-(3-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 662744
(5R,7R)-5-(4-fluorophenyl)-7-naphthalen-1-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085788
(5S,7R)-7-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135682847
(5S,7S)-5-(4-fluorophenyl)-7-naphthalen-1-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1085787
(5R,7S)-5-(4-bromophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136785436
5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2947052

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile (CID 136727819) is 3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is N#Cc1cccc([C@H]2C[C@H](c3ccccc3F)Nc3ncnn32)c1.
What is the InChIKey of 3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
The InChIKey is ZCCYWXJGICPNJW-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H14FN5/c19-15-7-2-1-6-14(15)16-9-17(24-18(23-16)21-11-22-24)13-5-3-4-12(8-13)10-20/h1-8,11,16-17H,9H2,(H,21,22,23)/t16-,17-/m1/s1.
What are the key properties of 3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile?
3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile has a molecular weight of 319.34 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,7R)-5-(2-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 136727819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).