2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile

C14H14FN5O — CID 129005614

IUPAC2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile
SMILESCn1cnnc1C1CN(c2cccc(F)c2C#N)CCO1
InChIInChI=1S/C14H14FN5O/c1-19-9-17-18-14(19)13-8-20(5-6-21-13)12-4-2-3-11(15)10(12)7-16/h2-4,9,13H,5-6,8H2,1H3
InChIKeyARDOALHNMZEXGM-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.40
Rot. Bonds2

About 2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile

2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile (PubChem CID 129005614) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile
PubChem CID129005614
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile
SMILESCn1cnnc1C1CN(c2cccc(F)c2C#N)CCO1
InChIInChI=1S/C14H14FN5O/c1-19-9-17-18-14(19)13-8-20(5-6-21-13)12-4-2-3-11(15)10(12)7-16/h2-4,9,13H,5-6,8H2,1H3
InChIKeyARDOALHNMZEXGM-UHFFFAOYSA-N
XLogP1.40
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile (CID 129005614) is 2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile is Cn1cnnc1C1CN(c2cccc(F)c2C#N)CCO1.
What is the InChIKey of 2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile?
The InChIKey is ARDOALHNMZEXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O/c1-19-9-17-18-14(19)13-8-20(5-6-21-13)12-4-2-3-11(15)10(12)7-16/h2-4,9,13H,5-6,8H2,1H3.
What are the key properties of 2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile?
2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile has a molecular weight of 287.30 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile is sourced from PubChem (CID 129005614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).