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

C13H17FN4 — CID 123796357

IUPAC4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
SMILESFC1=CC=C(c2n[nH]c(C3CCNCC3)n2)CC1
InChIInChI=1S/C13H17FN4/c14-11-3-1-9(2-4-11)12-16-13(18-17-12)10-5-7-15-8-6-10/h1,3,10,15H,2,4-8H2,(H,16,17,18)
InChIKeyGJWGMVIYQZYURD-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.30
Rot. Bonds2

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

4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine (PubChem CID 123796357) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine.

Molecular Properties

Compound Name4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
PubChem CID123796357
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC Name4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
SMILESFC1=CC=C(c2n[nH]c(C3CCNCC3)n2)CC1
InChIInChI=1S/C13H17FN4/c14-11-3-1-9(2-4-11)12-16-13(18-17-12)10-5-7-15-8-6-10/h1,3,10,15H,2,4-8H2,(H,16,17,18)
InChIKeyGJWGMVIYQZYURD-UHFFFAOYSA-N
XLogP2.30
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3,5-difluorocyclohexa-1,5-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine
CID 70924574
4-[3-[5-(trifluoromethyl)hepta-3,5-dien-1-yn-3-yl]-1H-1,2,4-triazol-5-yl]piperidine
CID 91262421
5-fluoro-2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-3,4-dihydropyridine
CID 163797422
(3R)-1-[(2,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
CID 144372530
3-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)-4H-azepine
CID 89468108
ethane;2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1,8a-dihydroquinoline
CID 142265870
ethane;(Z)-4-[5-(piperidin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]but-3-en-2-imine
CID 145536093
5-[5-methyl-4-(propylamino)cyclohexa-1,3-dien-1-yl]-1H-1,2,4-triazol-3-amine
CID 154972606
3-cyclohepta-1,5-dien-1-yl-5-[5-(3-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-1-ium-5-yl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazole
CID 163963321
N-(cyclohex-3-en-1-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
CID 103991471
1-(cyclohex-1-en-1-ylmethyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
CID 129618767
1-(cyclohex-1-en-1-ylmethyl)-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
CID 131947795

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine?
The IUPAC name of 4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine (CID 123796357) is 4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine.
What is the SMILES notation for 4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine?
The canonical SMILES for 4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine is FC1=CC=C(c2n[nH]c(C3CCNCC3)n2)CC1.
What is the InChIKey of 4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine?
The InChIKey is GJWGMVIYQZYURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c14-11-3-1-9(2-4-11)12-16-13(18-17-12)10-5-7-15-8-6-10/h1,3,10,15H,2,4-8H2,(H,16,17,18).
What are the key properties of 4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine?
4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine has a molecular weight of 248.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-5-yl]piperidine is sourced from PubChem (CID 123796357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).