2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide

C24H24N8O2 — CID 168739537

IUPAC2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1Cc1nc(-c2ccc(Cn3cc(-c4ccc(C=O)cc4)nn3)cc2)no1
InChIInChI=1S/C24H24N8O2/c25-24(26)32-11-1-2-20(32)12-22-27-23(29-34-22)19-9-3-16(4-10-19)13-31-14-21(28-30-31)18-7-5-17(15-33)6-8-18/h3-10,14-15,20H,1-2,11-13H2,(H3,25,26)
InChIKeyNXZHFHKXFGBKRQ-UHFFFAOYSA-N
MW456.51 g/mol
LogP2.76
Rot. Bonds7

About 2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide

2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 168739537) has the molecular formula C24H24N8O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide
PubChem CID168739537
Molecular FormulaC24H24N8O2
Molecular Weight456.51 g/mol
Exact Mass456.20
IUPAC Name2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1Cc1nc(-c2ccc(Cn3cc(-c4ccc(C=O)cc4)nn3)cc2)no1
InChIInChI=1S/C24H24N8O2/c25-24(26)32-11-1-2-20(32)12-22-27-23(29-34-22)19-9-3-16(4-10-19)13-31-14-21(28-30-31)18-7-5-17(15-33)6-8-18/h3-10,14-15,20H,1-2,11-13H2,(H3,25,26)
InChIKeyNXZHFHKXFGBKRQ-UHFFFAOYSA-N
XLogP2.76
TPSA139.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 162658105
1-[2-[[3-[4-[[4-(1-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-1-yl]ethanimine
CID 175618187
(2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 162667574
1-[3-[4-[(4-cyclopropyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide
CID 162644547
2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 123619467
(E)-N-hydroxy-3-[4-[[(2R)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enamide
CID 51001465
(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192897
(2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 122192910
3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155012918
3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide
CID 154660666
(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
CID 118734395
tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate
CID 175618185

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide (CID 168739537) is 2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1Cc1nc(-c2ccc(Cn3cc(-c4ccc(C=O)cc4)nn3)cc2)no1.
What is the InChIKey of 2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is NXZHFHKXFGBKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O2/c25-24(26)32-11-1-2-20(32)12-22-27-23(29-34-22)19-9-3-16(4-10-19)13-31-14-21(28-30-31)18-7-5-17(15-33)6-8-18/h3-10,14-15,20H,1-2,11-13H2,(H3,25,26).
What are the key properties of 2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide?
2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 456.51 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[[4-(4-formylphenyl)triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 168739537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).