5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride

C19H20ClFN4 — CID 21180398

IUPAC5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride
SMILESCl.Fc1ccc(-c2nc(-c3cccc(CN4CCCC4)c3)n[nH]2)cc1
InChIInChI=1S/C19H19FN4.ClH/c20-17-8-6-15(7-9-17)18-21-19(23-22-18)16-5-3-4-14(12-16)13-24-10-1-2-11-24;/h3-9,12H,1-2,10-11,13H2,(H,21,22,23);1H
InChIKeyQGWIHFFJQVZFFV-UHFFFAOYSA-N
MW358.85 g/mol
LogP4.30
Rot. Bonds4

About 5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride

5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride (PubChem CID 21180398) has the molecular formula C19H20ClFN4 and a molecular weight of 358.85 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride
PubChem CID21180398
Molecular FormulaC19H20ClFN4
Molecular Weight358.85 g/mol
Exact Mass358.14
IUPAC Name5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride
SMILESCl.Fc1ccc(-c2nc(-c3cccc(CN4CCCC4)c3)n[nH]2)cc1
InChIInChI=1S/C19H19FN4.ClH/c20-17-8-6-15(7-9-17)18-21-19(23-22-18)16-5-3-4-14(12-16)13-24-10-1-2-11-24;/h3-9,12H,1-2,10-11,13H2,(H,21,22,23);1H
InChIKeyQGWIHFFJQVZFFV-UHFFFAOYSA-N
XLogP4.30
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride
CID 21180256
5-(2,3-dihydro-1H-inden-5-yl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
CID 21180339
5-(3-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride
CID 21180336
5-(4,5-dichloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole
CID 21180252
4-[[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]methyl]piperazin-2-ol
CID 142648088
2-(4-fluorophenyl)-2-[3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 120839370
3-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117459650
4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenol
CID 139355118
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
3-(4-fluorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728444
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 120566098
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 154851797

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride?
The IUPAC name of 5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride (CID 21180398) is 5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride?
The canonical SMILES for 5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride is Cl.Fc1ccc(-c2nc(-c3cccc(CN4CCCC4)c3)n[nH]2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride?
The InChIKey is QGWIHFFJQVZFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4.ClH/c20-17-8-6-15(7-9-17)18-21-19(23-22-18)16-5-3-4-14(12-16)13-24-10-1-2-11-24;/h3-9,12H,1-2,10-11,13H2,(H,21,22,23);1H.
What are the key properties of 5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride?
5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride has a molecular weight of 358.85 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 21180398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).