2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine

C18H23FN4 — CID 87052191

IUPAC2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine
SMILESFc1cccc(CN2CCCCC2c2nncn2CC2CC2)c1
InChIInChI=1S/C18H23FN4/c19-16-5-3-4-15(10-16)12-22-9-2-1-6-17(22)18-21-20-13-23(18)11-14-7-8-14/h3-5,10,13-14,17H,1-2,6-9,11-12H2
InChIKeyIXVBJPOQDRDTRT-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.55
Rot. Bonds5

About 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine

2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine (PubChem CID 87052191) has the molecular formula C18H23FN4 and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine
PubChem CID87052191
Molecular FormulaC18H23FN4
Molecular Weight314.41 g/mol
Exact Mass314.19
IUPAC Name2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine
SMILESFc1cccc(CN2CCCCC2c2nncn2CC2CC2)c1
InChIInChI=1S/C18H23FN4/c19-16-5-3-4-15(10-16)12-22-9-2-1-6-17(22)18-21-20-13-23(18)11-14-7-8-14/h3-5,10,13-14,17H,1-2,6-9,11-12H2
InChIKeyIXVBJPOQDRDTRT-UHFFFAOYSA-N
XLogP3.55
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(4-Fluorobenzyl)piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro[1,2,4]triazolo[4,3-b]pyridazine
CID 46893453
(1R,3s,5S)-8-benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
CID 11416092
1-Cyclohexyl-4-{1-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperazine
CID 655799
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-cyclohexylpiperazine
CID 3209694
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-cyclopentylpiperazine
CID 3209702
1-Allyl-4-{[1-(3-methyl-butyl)-1H-tetrazol-5-yl]-phenyl-methyl}-piperazine
CID 6602544
1-Cyclohexyl-4-{1-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-butyl}-piperazine
CID 6602546
1-Cyclohexyl-4-{1-[1-(4-fluoro-benzyl)-1H-tetrazol-5-yl]-propyl}-piperazine
CID 6603052
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-cyclobutylpiperazine
CID 49864997
1-[1-[1-[(4-Fluorophenyl)methyl]tetrazol-5-yl]propyl]-4-methylpiperazine
CID 3209775
1-(1-{1-[(4-Fluorophenyl)methyl]-1,2,3,4-tetrazol-5-YL}butyl)-4-methylpiperazine
CID 3209786
1-Cyclopentyl-4-[1-(4-fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-piperazine
CID 644709

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine?
The IUPAC name of 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine (CID 87052191) is 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine.
What is the SMILES notation for 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine?
The canonical SMILES for 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine is Fc1cccc(CN2CCCCC2c2nncn2CC2CC2)c1.
What is the InChIKey of 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine?
The InChIKey is IXVBJPOQDRDTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4/c19-16-5-3-4-15(10-16)12-22-9-2-1-6-17(22)18-21-20-13-23(18)11-14-7-8-14/h3-5,10,13-14,17H,1-2,6-9,11-12H2.
What are the key properties of 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine?
2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine has a molecular weight of 314.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-1-[(3-fluorophenyl)methyl]piperidine is sourced from PubChem (CID 87052191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).