4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile

C15H14ClN5O2 — CID 137175372

IUPAC4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C15H14ClN5O2/c16-11-5-4-9(8-17)7-10(11)14(22)21-6-2-1-3-12(21)13-18-15(23)20-19-13/h4-5,7,12H,1-3,6H2,(H2,18,19,20,23)/t12-/m0/s1
InChIKeySJTVTRTVIRFLCW-LBPRGKRZSA-N
MW331.76 g/mol
LogP1.99
Rot. Bonds2

About 4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile

4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile (PubChem CID 137175372) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is 4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile
PubChem CID137175372
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C15H14ClN5O2/c16-11-5-4-9(8-17)7-10(11)14(22)21-6-2-1-3-12(21)13-18-15(23)20-19-13/h4-5,7,12H,1-3,6H2,(H2,18,19,20,23)/t12-/m0/s1
InChIKeySJTVTRTVIRFLCW-LBPRGKRZSA-N
XLogP1.99
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-1-(3-chloro-5-methoxybenzoyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137175365
4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 166193513
3-[1-(5-acetylthiophene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136548261
3-[1-(2,3-dihydro-1H-indene-2-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137204940
3-[(2S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242413
3-[(2R)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137160010
3-[(2R)-1-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242367
3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile
CID 129397847
(2-chlorophenyl)-[2-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 123681411
1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carbonitrile
CID 106501014
(2R)-N-[(2S)-5-methylhexan-2-yl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 137216218
(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 4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile (CID 137175372) is 4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile is N#Cc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)c1.
What is the InChIKey of 4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile?
The InChIKey is SJTVTRTVIRFLCW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c16-11-5-4-9(8-17)7-10(11)14(22)21-6-2-1-3-12(21)13-18-15(23)20-19-13/h4-5,7,12H,1-3,6H2,(H2,18,19,20,23)/t12-/m0/s1.
What are the key properties of 4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile?
4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile has a molecular weight of 331.76 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2S)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 137175372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).