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

C23H24ClN5 — CID 21180256

IUPAC3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride
SMILESCl.c1cc(CN2CCCC2)cc(-c2n[nH]c(-c3ccc(-n4cccc4)cc3)n2)c1
InChIInChI=1S/C23H23N5.ClH/c1-2-13-27(12-1)17-18-6-5-7-20(16-18)23-24-22(25-26-23)19-8-10-21(11-9-19)28-14-3-4-15-28;/h3-11,14-16H,1-2,12-13,17H2,(H,24,25,26);1H
InChIKeyFALZPGKHZSKGEY-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.95
Rot. Bonds5

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

3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride (PubChem CID 21180256) has the molecular formula C23H24ClN5 and a molecular weight of 405.93 g/mol. Its IUPAC name is 3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride
PubChem CID21180256
Molecular FormulaC23H24ClN5
Molecular Weight405.93 g/mol
Exact Mass405.17
IUPAC Name3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride
SMILESCl.c1cc(CN2CCCC2)cc(-c2n[nH]c(-c3ccc(-n4cccc4)cc3)n2)c1
InChIInChI=1S/C23H23N5.ClH/c1-2-13-27(12-1)17-18-6-5-7-20(16-18)23-24-22(25-26-23)19-8-10-21(11-9-19)28-14-3-4-15-28;/h3-11,14-16H,1-2,12-13,17H2,(H,24,25,26);1H
InChIKeyFALZPGKHZSKGEY-UHFFFAOYSA-N
XLogP4.95
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,4-triazole;hydrochloride
CID 21180398
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
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
4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenol
CID 139355118
3-[3-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117459650
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167935335
5-(4-methoxyphenyl)-3-[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529375
3-[3-(piperidin-1-ylmethyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 146087791

Frequently Asked Questions

What is the IUPAC name of 3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride?
The IUPAC name of 3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride (CID 21180256) is 3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride?
The canonical SMILES for 3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride is Cl.c1cc(CN2CCCC2)cc(-c2n[nH]c(-c3ccc(-n4cccc4)cc3)n2)c1.
What is the InChIKey of 3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride?
The InChIKey is FALZPGKHZSKGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5.ClH/c1-2-13-27(12-1)17-18-6-5-7-20(16-18)23-24-22(25-26-23)19-8-10-21(11-9-19)28-14-3-4-15-28;/h3-11,14-16H,1-2,12-13,17H2,(H,24,25,26);1H.
What are the key properties of 3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride?
3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pyrrolidin-1-ylmethyl)phenyl]-5-(4-pyrrol-1-ylphenyl)-1H-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 21180256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).