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

C19H25N5O — CID 95345982

IUPAC4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile
SMILESCc1nc(C)n(C[C@H]2CCCN(CCOc3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C19H25N5O/c1-15-21-16(2)24(22-15)14-18-4-3-9-23(13-18)10-11-25-19-7-5-17(12-20)6-8-19/h5-8,18H,3-4,9-11,13-14H2,1-2H3/t18-/m0/s1
InChIKeyCKBWNQCELTUBQA-SFHVURJKSA-N
MW339.44 g/mol
LogP2.56
Rot. Bonds6

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

4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile (PubChem CID 95345982) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile
PubChem CID95345982
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile
SMILESCc1nc(C)n(C[C@H]2CCCN(CCOc3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C19H25N5O/c1-15-21-16(2)24(22-15)14-18-4-3-9-23(13-18)10-11-25-19-7-5-17(12-20)6-8-19/h5-8,18H,3-4,9-11,13-14H2,1-2H3/t18-/m0/s1
InChIKeyCKBWNQCELTUBQA-SFHVURJKSA-N
XLogP2.56
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile with MolForge

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Related Compounds

(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 95345552
4-[2-[3-(methylaminomethyl)piperidin-1-yl]ethoxy]benzonitrile
CID 61203832
(3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 95332981
4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49235694
2-[[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]pyridine
CID 95317619
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine
CID 95346703
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
N-cyclopentyl-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]propanamide
CID 95346735
4-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 115647831
1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxamide
CID 43213972
[1-[2-(4-cyanophenoxy)ethyl]piperidin-3-yl] carbamate
CID 70421145
5-[[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 95334783

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile (CID 95345982) is 4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile is Cc1nc(C)n(C[C@H]2CCCN(CCOc3ccc(C#N)cc3)C2)n1.
What is the InChIKey of 4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile?
The InChIKey is CKBWNQCELTUBQA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25N5O/c1-15-21-16(2)24(22-15)14-18-4-3-9-23(13-18)10-11-25-19-7-5-17(12-20)6-8-19/h5-8,18H,3-4,9-11,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile?
4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile has a molecular weight of 339.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 95345982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).