3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile

C15H15N5O — CID 129397847

IUPAC3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC[C@@H]2c2ncn[nH]2)c1
InChIInChI=1S/C15H15N5O/c16-9-11-4-3-5-12(8-11)15(21)20-7-2-1-6-13(20)14-17-10-18-19-14/h3-5,8,10,13H,1-2,6-7H2,(H,17,18,19)/t13-/m1/s1
InChIKeyVGBKTBXJJHCMPI-CYBMUJFWSA-N
MW281.32 g/mol
LogP2.04
Rot. Bonds2

About 3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile

3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile (PubChem CID 129397847) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile
PubChem CID129397847
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCC[C@@H]2c2ncn[nH]2)c1
InChIInChI=1S/C15H15N5O/c16-9-11-4-3-5-12(8-11)15(21)20-7-2-1-6-13(20)14-17-10-18-19-14/h3-5,8,10,13H,1-2,6-7H2,(H,17,18,19)/t13-/m1/s1
InChIKeyVGBKTBXJJHCMPI-CYBMUJFWSA-N
XLogP2.04
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129351286
1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
CID 84594447
1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128991531
2-methyl-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 129398226
6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 129398211
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129397844
3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 47176526
3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 86951387
1H-pyrrol-2-yl-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 97332578
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
(3-chloro-2-fluorophenyl)-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129398214

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile (CID 129397847) is 3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCC[C@@H]2c2ncn[nH]2)c1.
What is the InChIKey of 3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is VGBKTBXJJHCMPI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15N5O/c16-9-11-4-3-5-12(8-11)15(21)20-7-2-1-6-13(20)14-17-10-18-19-14/h3-5,8,10,13H,1-2,6-7H2,(H,17,18,19)/t13-/m1/s1.
What are the key properties of 3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile?
3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 281.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 129397847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).