4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile

C17H21N5O2 — CID 129335963

IUPAC4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile
SMILESCCn1cnnc1[C@@H]1CN(Cc2ccc(C#N)cc2OC)CCO1
InChIInChI=1S/C17H21N5O2/c1-3-22-12-19-20-17(22)16-11-21(6-7-24-16)10-14-5-4-13(9-18)8-15(14)23-2/h4-5,8,12,16H,3,6-7,10-11H2,1-2H3/t16-/m0/s1
InChIKeyJLEGXBMCRUCNAR-INIZCTEOSA-N
MW327.39 g/mol
LogP1.75
Rot. Bonds5

About 4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile

4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile (PubChem CID 129335963) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile
PubChem CID129335963
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile
SMILESCCn1cnnc1[C@@H]1CN(Cc2ccc(C#N)cc2OC)CCO1
InChIInChI=1S/C17H21N5O2/c1-3-22-12-19-20-17(22)16-11-21(6-7-24-16)10-14-5-4-13(9-18)8-15(14)23-2/h4-5,8,12,16H,3,6-7,10-11H2,1-2H3/t16-/m0/s1
InChIKeyJLEGXBMCRUCNAR-INIZCTEOSA-N
XLogP1.75
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile?
The IUPAC name of 4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile (CID 129335963) is 4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile is CCn1cnnc1[C@@H]1CN(Cc2ccc(C#N)cc2OC)CCO1.
What is the InChIKey of 4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile?
The InChIKey is JLEGXBMCRUCNAR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-3-22-12-19-20-17(22)16-11-21(6-7-24-16)10-14-5-4-13(9-18)8-15(14)23-2/h4-5,8,12,16H,3,6-7,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile?
4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile has a molecular weight of 327.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-methoxybenzonitrile is sourced from PubChem (CID 129335963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).