2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile

C17H22FN5O2 — CID 134469786

IUPAC2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile
SMILESCCc1nn(-c2cc(O[C@@H](C)CN(C)C)c(C#N)cc2F)c(=O)n1C
InChIInChI=1S/C17H22FN5O2/c1-6-16-20-23(17(24)22(16)5)14-8-15(12(9-19)7-13(14)18)25-11(2)10-21(3)4/h7-8,11H,6,10H2,1-5H3/t11-/m0/s1
InChIKeyJTYWYCXGWZDQAM-NSHDSACASA-N
MW347.39 g/mol
LogP1.47
Rot. Bonds6

About 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile

2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile (PubChem CID 134469786) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile
PubChem CID134469786
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile
SMILESCCc1nn(-c2cc(O[C@@H](C)CN(C)C)c(C#N)cc2F)c(=O)n1C
InChIInChI=1S/C17H22FN5O2/c1-6-16-20-23(17(24)22(16)5)14-8-15(12(9-19)7-13(14)18)25-11(2)10-21(3)4/h7-8,11H,6,10H2,1-5H3/t11-/m0/s1
InChIKeyJTYWYCXGWZDQAM-NSHDSACASA-N
XLogP1.47
TPSA76.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile (CID 134469786) is 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile is CCc1nn(-c2cc(O[C@@H](C)CN(C)C)c(C#N)cc2F)c(=O)n1C.
What is the InChIKey of 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile?
The InChIKey is JTYWYCXGWZDQAM-NSHDSACASA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-6-16-20-23(17(24)22(16)5)14-8-15(12(9-19)7-13(14)18)25-11(2)10-21(3)4/h7-8,11H,6,10H2,1-5H3/t11-/m0/s1.
What are the key properties of 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile?
2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile has a molecular weight of 347.39 g/mol, XLogP of 1.47, 6 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-4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 134469786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).