2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile

C18H22FN5O2 — CID 134474095

IUPAC2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
SMILESCC(CN(C)C)Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C#N
InChIInChI=1S/C18H22FN5O2/c1-12(11-22(2)3)26-16-9-15(14(19)8-13(16)10-20)24-18(25)23-7-5-4-6-17(23)21-24/h8-9,12H,4-7,11H2,1-3H3
InChIKeyIKIGBFRXPDHOAN-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.71
Rot. Bonds5

About 2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile

2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile (PubChem CID 134474095) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
PubChem CID134474095
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
SMILESCC(CN(C)C)Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C#N
InChIInChI=1S/C18H22FN5O2/c1-12(11-22(2)3)26-16-9-15(14(19)8-13(16)10-20)24-18(25)23-7-5-4-6-17(23)21-24/h8-9,12H,4-7,11H2,1-3H3
InChIKeyIKIGBFRXPDHOAN-UHFFFAOYSA-N
XLogP1.71
TPSA76.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile?
The IUPAC name of 2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile (CID 134474095) is 2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile.
What is the SMILES notation for 2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile?
The canonical SMILES for 2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile is CC(CN(C)C)Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C#N.
What is the InChIKey of 2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile?
The InChIKey is IKIGBFRXPDHOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-12(11-22(2)3)26-16-9-15(14(19)8-13(16)10-20)24-18(25)23-7-5-4-6-17(23)21-24/h8-9,12H,4-7,11H2,1-3H3.
What are the key properties of 2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile?
2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile has a molecular weight of 359.41 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propan-2-yloxy]-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile is sourced from PubChem (CID 134474095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).