4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine

C13H16F2N4 — CID 70924574

IUPAC4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
SMILESFC1=CC(c2n[nH]c(C3CCNCC3)n2)=CC(F)C1
InChIInChI=1S/C13H16F2N4/c14-10-5-9(6-11(15)7-10)13-17-12(18-19-13)8-1-3-16-4-2-8/h5-6,8,10,16H,1-4,7H2,(H,17,18,19)
InChIKeyQTUBXVHRCYRDRF-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.25
Rot. Bonds2

About 4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine

4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine (PubChem CID 70924574) has the molecular formula C13H16F2N4 and a molecular weight of 266.29 g/mol. Its IUPAC name is 4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine.

Molecular Properties

Compound Name4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
PubChem CID70924574
Molecular FormulaC13H16F2N4
Molecular Weight266.29 g/mol
Exact Mass266.13
IUPAC Name4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
SMILESFC1=CC(c2n[nH]c(C3CCNCC3)n2)=CC(F)C1
InChIInChI=1S/C13H16F2N4/c14-10-5-9(6-11(15)7-10)13-17-12(18-19-13)8-1-3-16-4-2-8/h5-6,8,10,16H,1-4,7H2,(H,17,18,19)
InChIKeyQTUBXVHRCYRDRF-UHFFFAOYSA-N
XLogP2.25
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine?
The IUPAC name of 4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine (CID 70924574) is 4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine.
What is the SMILES notation for 4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine?
The canonical SMILES for 4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine is FC1=CC(c2n[nH]c(C3CCNCC3)n2)=CC(F)C1.
What is the InChIKey of 4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine?
The InChIKey is QTUBXVHRCYRDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c14-10-5-9(6-11(15)7-10)13-17-12(18-19-13)8-1-3-16-4-2-8/h5-6,8,10,16H,1-4,7H2,(H,17,18,19).
What are the key properties of 4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine?
4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine has a molecular weight of 266.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine is sourced from PubChem (CID 70924574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).