tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole

C33H42Cl2N8O2 — CID 159433170

IUPACtert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole
SMILESCc1nnc([C@H]2CCCN2)n1Cc1ccc(Cl)cc1.Cc1nnc([C@H]2CCCN2C(=O)OC(C)(C)C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN4O2.C14H17ClN4/c1-13-21-22-17(24(13)12-14-7-9-15(20)10-8-14)16-6-5-11-23(16)18(25)26-19(2,3)4;1-10-17-18-14(13-3-2-8-16-13)19(10)9-11-4-6-12(15)7-5-11/h7-10,16H,5-6,11-12H2,1-4H3;4-7,13,16H,2-3,8-9H2,1H3/t16-;13-/m11/s1
InChIKeyLRFXNEGHEILELK-IRFRCPDASA-N
MW653.66 g/mol
LogP7.07
Rot. Bonds6

About tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole

tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole (PubChem CID 159433170) has the molecular formula C33H42Cl2N8O2 and a molecular weight of 653.66 g/mol. Its IUPAC name is tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Nametert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole
PubChem CID159433170
Molecular FormulaC33H42Cl2N8O2
Molecular Weight653.66 g/mol
Exact Mass652.28
IUPAC Nametert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole
SMILESCc1nnc([C@H]2CCCN2)n1Cc1ccc(Cl)cc1.Cc1nnc([C@H]2CCCN2C(=O)OC(C)(C)C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN4O2.C14H17ClN4/c1-13-21-22-17(24(13)12-14-7-9-15(20)10-8-14)16-6-5-11-23(16)18(25)26-19(2,3)4;1-10-17-18-14(13-3-2-8-16-13)19(10)9-11-4-6-12(15)7-5-11/h7-10,16H,5-6,11-12H2,1-4H3;4-7,13,16H,2-3,8-9H2,1H3/t16-;13-/m11/s1
InChIKeyLRFXNEGHEILELK-IRFRCPDASA-N
XLogP7.07
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.66
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole?
The IUPAC name of tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole (CID 159433170) is tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole.
What is the SMILES notation for tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole?
The canonical SMILES for tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole is Cc1nnc([C@H]2CCCN2)n1Cc1ccc(Cl)cc1.Cc1nnc([C@H]2CCCN2C(=O)OC(C)(C)C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole?
The InChIKey is LRFXNEGHEILELK-IRFRCPDASA-N. The full InChI is InChI=1S/C19H25ClN4O2.C14H17ClN4/c1-13-21-22-17(24(13)12-14-7-9-15(20)10-8-14)16-6-5-11-23(16)18(25)26-19(2,3)4;1-10-17-18-14(13-3-2-8-16-13)19(10)9-11-4-6-12(15)7-5-11/h7-10,16H,5-6,11-12H2,1-4H3;4-7,13,16H,2-3,8-9H2,1H3/t16-;13-/m11/s1.
What are the key properties of tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole?
tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole has a molecular weight of 653.66 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate;4-[(4-chlorophenyl)methyl]-3-methyl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole is sourced from PubChem (CID 159433170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).