1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine

C21H22ClFN4 — CID 129228063

IUPAC1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2nn(-c3ccc(Cl)cc3)nc2-c2ccccc2F)CC1
InChIInChI=1S/C21H22ClFN4/c1-15-10-12-26(13-11-15)14-20-21(18-4-2-3-5-19(18)23)25-27(24-20)17-8-6-16(22)7-9-17/h2-9,15H,10-14H2,1H3
InChIKeyBNELRUCZAOQCIT-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.96
Rot. Bonds4

About 1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine

1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine (PubChem CID 129228063) has the molecular formula C21H22ClFN4 and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine
PubChem CID129228063
Molecular FormulaC21H22ClFN4
Molecular Weight384.89 g/mol
Exact Mass384.15
IUPAC Name1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2nn(-c3ccc(Cl)cc3)nc2-c2ccccc2F)CC1
InChIInChI=1S/C21H22ClFN4/c1-15-10-12-26(13-11-15)14-20-21(18-4-2-3-5-19(18)23)25-27(24-20)17-8-6-16(22)7-9-17/h2-9,15H,10-14H2,1H3
InChIKeyBNELRUCZAOQCIT-UHFFFAOYSA-N
XLogP4.96
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine?
The IUPAC name of 1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine (CID 129228063) is 1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine is CC1CCN(Cc2nn(-c3ccc(Cl)cc3)nc2-c2ccccc2F)CC1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine?
The InChIKey is BNELRUCZAOQCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4/c1-15-10-12-26(13-11-15)14-20-21(18-4-2-3-5-19(18)23)25-27(24-20)17-8-6-16(22)7-9-17/h2-9,15H,10-14H2,1H3.
What are the key properties of 1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine?
1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine has a molecular weight of 384.89 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-5-(2-fluorophenyl)triazol-4-yl]methyl]-4-methylpiperidine is sourced from PubChem (CID 129228063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).