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

C18H22FN5O2 — CID 134474094

IUPAC2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
SMILESC[C@@H](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/t12-/m0/s1
InChIKeyIKIGBFRXPDHOAN-LBPRGKRZSA-N
MW359.41 g/mol
LogP1.71
Rot. Bonds5

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

2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile (PubChem CID 134474094) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-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-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
PubChem CID134474094
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
SMILESC[C@@H](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/t12-/m0/s1
InChIKeyIKIGBFRXPDHOAN-LBPRGKRZSA-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-[(2S)-1-(dimethylamino)propan-2-yl]oxy-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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Related Compounds

6-Chloro-2-(4-cyano-2-fluoro-5-methoxyphenyl)-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one
CID 12040795
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile
CID 12040827
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
CID 12040828
[2-Cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate
CID 15790129
4-[4-[Dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile
CID 18948335
2-Ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948337
5-Fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948339
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
CID 20713554
4-(3-Tert-butyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
CID 20798620
2-But-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 20798654
4-[3-(Difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 21959979
4-(4-Amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile
CID 22078107

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-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-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile (CID 134474094) is 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-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-[(2S)-1-(dimethylamino)propan-2-yl]oxy-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-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile is C[C@@H](CN(C)C)Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C#N.
What is the InChIKey of 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-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-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile?
2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-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-[(2S)-1-(dimethylamino)propan-2-yl]oxy-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 134474094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).