4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile

C17H21N5O — CID 129492268

IUPAC4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCCC[C@@H]1c1n[nH]c(C)n1
InChIInChI=1S/C17H21N5O/c1-12-19-17(21-20-12)15-5-3-4-8-22(15)11-14-9-13(10-18)6-7-16(14)23-2/h6-7,9,15H,3-5,8,11H2,1-2H3,(H,19,20,21)/t15-/m1/s1
InChIKeyZDKVNTQVWXMCSQ-OAHLLOKOSA-N
MW311.39 g/mol
LogP2.72
Rot. Bonds4

About 4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile

4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 129492268) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID129492268
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCCC[C@@H]1c1n[nH]c(C)n1
InChIInChI=1S/C17H21N5O/c1-12-19-17(21-20-12)15-5-3-4-8-22(15)11-14-9-13(10-18)6-7-16(14)23-2/h6-7,9,15H,3-5,8,11H2,1-2H3,(H,19,20,21)/t15-/m1/s1
InChIKeyZDKVNTQVWXMCSQ-OAHLLOKOSA-N
XLogP2.72
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile
CID 129398413
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile
CID 102681593
8-methoxy-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]quinoline
CID 74246375
2-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrimidin-4-amine
CID 129492248
(2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129492346
3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
CID 115312973
3,5-dichloro-2-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyridine
CID 129492265
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
CID 115750662
4-[(2R)-1-[(2-methoxy-5-methylphenyl)methyl]piperidin-2-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136860718
(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 129492253
3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346535
3-[1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
CID 74249928

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile (CID 129492268) is 4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile is COc1ccc(C#N)cc1CN1CCCC[C@@H]1c1n[nH]c(C)n1.
What is the InChIKey of 4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is ZDKVNTQVWXMCSQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N5O/c1-12-19-17(21-20-12)15-5-3-4-8-22(15)11-14-9-13(10-18)6-7-16(14)23-2/h6-7,9,15H,3-5,8,11H2,1-2H3,(H,19,20,21)/t15-/m1/s1.
What are the key properties of 4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile?
4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 311.39 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129492268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).