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

C16H19N5O2 — CID 128997059

IUPAC4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile
SMILESCn1cnnc1C1CN(CCOc2ccc(C#N)cc2)CCO1
InChIInChI=1S/C16H19N5O2/c1-20-12-18-19-16(20)15-11-21(7-9-23-15)6-8-22-14-4-2-13(10-17)3-5-14/h2-5,12,15H,6-9,11H2,1H3
InChIKeyDOZRUFHSXIKHGP-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.14
Rot. Bonds5

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

4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile (PubChem CID 128997059) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile
PubChem CID128997059
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile
SMILESCn1cnnc1C1CN(CCOc2ccc(C#N)cc2)CCO1
InChIInChI=1S/C16H19N5O2/c1-20-12-18-19-16(20)15-11-21(7-9-23-15)6-8-22-14-4-2-13(10-17)3-5-14/h2-5,12,15H,6-9,11H2,1H3
InChIKeyDOZRUFHSXIKHGP-UHFFFAOYSA-N
XLogP1.14
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[(2R)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile
CID 129332456
4-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]benzonitrile
CID 92983510
(2R)-4-[3-(2,6-dimethylphenoxy)propyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129342344
4-[2-(4-methoxyphenyl)propyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129007338
(2R)-4-(3-methylbut-2-enyl)-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129331001
(2S)-4-[2-[(3R,5R)-3,5-dimethylcyclohexyl]ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129332459
4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile
CID 129335963
(2R)-4-[(5-ethylfuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129336988
(4-ethoxyphenyl)-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129328081
4-[2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]benzonitrile
CID 128998417
(2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol
CID 129340153
3-[2-(2-methylmorpholin-4-yl)ethoxy]benzonitrile
CID 43288608

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile (CID 128997059) is 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile is Cn1cnnc1C1CN(CCOc2ccc(C#N)cc2)CCO1.
What is the InChIKey of 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile?
The InChIKey is DOZRUFHSXIKHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-20-12-18-19-16(20)15-11-21(7-9-23-15)6-8-22-14-4-2-13(10-17)3-5-14/h2-5,12,15H,6-9,11H2,1H3.
What are the key properties of 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile?
4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile has a molecular weight of 313.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethoxy]benzonitrile is sourced from PubChem (CID 128997059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).