3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile

C18H14ClN5 — CID 133327651

IUPAC3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCn2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C18H14ClN5/c19-15-8-4-7-14(11-20)17(15)23-9-10-24-16(12-23)21-22-18(24)13-5-2-1-3-6-13/h1-8H,9-10,12H2
InChIKeyOJXSQIFUQBLFOX-UHFFFAOYSA-N
MW335.80 g/mol
LogP3.49
Rot. Bonds2

About 3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile

3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile (PubChem CID 133327651) has the molecular formula C18H14ClN5 and a molecular weight of 335.80 g/mol. Its IUPAC name is 3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile
PubChem CID133327651
Molecular FormulaC18H14ClN5
Molecular Weight335.80 g/mol
Exact Mass335.09
IUPAC Name3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCn2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C18H14ClN5/c19-15-8-4-7-14(11-20)17(15)23-9-10-24-16(12-23)21-22-18(24)13-5-2-1-3-6-13/h1-8H,9-10,12H2
InChIKeyOJXSQIFUQBLFOX-UHFFFAOYSA-N
XLogP3.49
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile?
The IUPAC name of 3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile (CID 133327651) is 3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile.
What is the SMILES notation for 3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile?
The canonical SMILES for 3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile is N#Cc1cccc(Cl)c1N1CCn2c(nnc2-c2ccccc2)C1.
What is the InChIKey of 3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile?
The InChIKey is OJXSQIFUQBLFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5/c19-15-8-4-7-14(11-20)17(15)23-9-10-24-16(12-23)21-22-18(24)13-5-2-1-3-6-13/h1-8H,9-10,12H2.
What are the key properties of 3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile?
3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile has a molecular weight of 335.80 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)benzonitrile is sourced from PubChem (CID 133327651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).