5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile

C14H14ClN5 — CID 122479025

IUPAC5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1C1CCCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H14ClN5/c15-11-3-5-12(6-4-11)20-7-1-2-10(9-20)14-13(8-16)17-19-18-14/h3-6,10H,1-2,7,9H2,(H,17,18,19)
InChIKeyMQBDDOVAOANKSV-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.71
Rot. Bonds2

About 5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile

5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile (PubChem CID 122479025) has the molecular formula C14H14ClN5 and a molecular weight of 287.75 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile
PubChem CID122479025
Molecular FormulaC14H14ClN5
Molecular Weight287.75 g/mol
Exact Mass287.09
IUPAC Name5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1C1CCCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H14ClN5/c15-11-3-5-12(6-4-11)20-7-1-2-10(9-20)14-13(8-16)17-19-18-14/h3-6,10H,1-2,7,9H2,(H,17,18,19)
InChIKeyMQBDDOVAOANKSV-UHFFFAOYSA-N
XLogP2.71
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)piperidine-3-carbonitrile
CID 117008082
5-cyclopropyl-2H-triazole-4-carbonitrile
CID 82377924
2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]acetonitrile
CID 117004856
2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590
1-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 67357061
2-[1-(4-chlorophenyl)piperidin-3-yl]ethanamine
CID 83824658
4-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]benzonitrile
CID 133280853
4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]benzonitrile
CID 86776903
(3S)-1-(4-chlorophenyl)-3-fluoropyrrolidine
CID 166093392
2-[[1-(4-chlorophenyl)piperidin-3-yl]-methylamino]ethanol
CID 117005013
5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199601
4-[3-[4-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]benzonitrile
CID 154736088

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile (CID 122479025) is 5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1C1CCCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of 5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile?
The InChIKey is MQBDDOVAOANKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5/c15-11-3-5-12(6-4-11)20-7-1-2-10(9-20)14-13(8-16)17-19-18-14/h3-6,10H,1-2,7,9H2,(H,17,18,19).
What are the key properties of 5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile?
5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile has a molecular weight of 287.75 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)piperidin-3-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).