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

C16H19N5O — CID 129398413

IUPAC4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCCC[C@H]1c1ncn[nH]1
InChIInChI=1S/C16H19N5O/c1-22-15-6-5-12(9-17)8-13(15)10-21-7-3-2-4-14(21)16-18-11-19-20-16/h5-6,8,11,14H,2-4,7,10H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyKJMKRNPEARHTCL-AWEZNQCLSA-N
MW297.36 g/mol
LogP2.41
Rot. Bonds4

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

4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 129398413) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID129398413
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCCC[C@H]1c1ncn[nH]1
InChIInChI=1S/C16H19N5O/c1-22-15-6-5-12(9-17)8-13(15)10-21-7-3-2-4-14(21)16-18-11-19-20-16/h5-6,8,11,14H,2-4,7,10H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyKJMKRNPEARHTCL-AWEZNQCLSA-N
XLogP2.41
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 129492268
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile
CID 102681593
1-[(2,6-difluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine
CID 128994066
3,5-dimethyl-4-[[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 129398428
3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
CID 115312973
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
CID 115750662
N-methyl-4-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzamide
CID 129380525
1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)piperidine
CID 128544416
4-methyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]pyrimidine
CID 146139059
4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile
CID 115749596
3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile
CID 129397847
4,5-dimethyl-2-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 129380483

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile (CID 129398413) is 4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile is COc1ccc(C#N)cc1CN1CCCC[C@H]1c1ncn[nH]1.
What is the InChIKey of 4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is KJMKRNPEARHTCL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N5O/c1-22-15-6-5-12(9-17)8-13(15)10-21-7-3-2-4-14(21)16-18-11-19-20-16/h5-6,8,11,14H,2-4,7,10H2,1H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of 4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile?
4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 297.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129398413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).