1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile

C69H75N13O2 — CID 158568628

IUPAC1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile
SMILESCOC(=O)C1CCN(Cc2ccccc2)C1.N#CN1CCC(c2nc(-c3cccc(-c4ccccc4)c3)n[nH]2)C1.[H]/N=C(\N)C1CCN(Cc2ccccc2)C1.c1ccc(CN2CCC(c3nc(-c4cccc(-c5ccccc5)c4)n[nH]3)C2)cc1
InChIInChI=1S/C25H24N4.C19H17N5.C13H17NO2.C12H17N3/c1-3-8-19(9-4-1)17-29-15-14-23(18-29)25-26-24(27-28-25)22-13-7-12-21(16-22)20-10-5-2-6-11-20;20-13-24-10-9-17(12-24)19-21-18(22-23-19)16-8-4-7-15(11-16)14-5-2-1-3-6-14;1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11;13-12(14)11-6-7-15(9-11)8-10-4-2-1-3-5-10/h1-13,16,23H,14-15,17-18H2,(H,26,27,28);1-8,11,17H,9-10,12H2,(H,21,22,23);2-6,12H,7-10H2,1H3;1-5,11H,6-9H2,(H3,13,14)
InChIKeyHRULNOBXBVARDN-UHFFFAOYSA-N
MW1118.45 g/mol
LogP11.66
Rot. Bonds14

About 1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile

1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 158568628) has the molecular formula C69H75N13O2 and a molecular weight of 1118.45 g/mol. Its IUPAC name is 1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID158568628
Molecular FormulaC69H75N13O2
Molecular Weight1118.45 g/mol
Exact Mass1117.62
IUPAC Name1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile
SMILESCOC(=O)C1CCN(Cc2ccccc2)C1.N#CN1CCC(c2nc(-c3cccc(-c4ccccc4)c3)n[nH]2)C1.[H]/N=C(\N)C1CCN(Cc2ccccc2)C1.c1ccc(CN2CCC(c3nc(-c4cccc(-c5ccccc5)c4)n[nH]3)C2)cc1
InChIInChI=1S/C25H24N4.C19H17N5.C13H17NO2.C12H17N3/c1-3-8-19(9-4-1)17-29-15-14-23(18-29)25-26-24(27-28-25)22-13-7-12-21(16-22)20-10-5-2-6-11-20;20-13-24-10-9-17(12-24)19-21-18(22-23-19)16-8-4-7-15(11-16)14-5-2-1-3-6-14;1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11;13-12(14)11-6-7-15(9-11)8-10-4-2-1-3-5-10/h1-13,16,23H,14-15,17-18H2,(H,26,27,28);1-8,11,17H,9-10,12H2,(H,21,22,23);2-6,12H,7-10H2,1H3;1-5,11H,6-9H2,(H3,13,14)
InChIKeyHRULNOBXBVARDN-UHFFFAOYSA-N
XLogP11.66
TPSA196.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.45
LogP ≤ 511.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile with MolForge

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Related Compounds

3-[5-(1-benzylpyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-phenylpyridine
CID 130454475
1-benzyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine
CID 141321764
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354
(3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide
CID 158976642
2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192169
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
fluoro 1-benzylpyrrolidine-3-carboxylate
CID 143050363
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
(3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 50958481

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile (CID 158568628) is 1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile is COC(=O)C1CCN(Cc2ccccc2)C1.N#CN1CCC(c2nc(-c3cccc(-c4ccccc4)c3)n[nH]2)C1.[H]/N=C(\N)C1CCN(Cc2ccccc2)C1.c1ccc(CN2CCC(c3nc(-c4cccc(-c5ccccc5)c4)n[nH]3)C2)cc1.
What is the InChIKey of 1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is HRULNOBXBVARDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4.C19H17N5.C13H17NO2.C12H17N3/c1-3-8-19(9-4-1)17-29-15-14-23(18-29)25-26-24(27-28-25)22-13-7-12-21(16-22)20-10-5-2-6-11-20;20-13-24-10-9-17(12-24)19-21-18(22-23-19)16-8-4-7-15(11-16)14-5-2-1-3-6-14;1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11;13-12(14)11-6-7-15(9-11)8-10-4-2-1-3-5-10/h1-13,16,23H,14-15,17-18H2,(H,26,27,28);1-8,11,17H,9-10,12H2,(H,21,22,23);2-6,12H,7-10H2,1H3;1-5,11H,6-9H2,(H3,13,14).
What are the key properties of 1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 1118.45 g/mol, XLogP of 11.66, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrolidine-3-carboximidamide;5-(1-benzylpyrrolidin-3-yl)-3-(3-phenylphenyl)-1H-1,2,4-triazole;methyl 1-benzylpyrrolidine-3-carboxylate;3-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 158568628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).