(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

C23H26N4O — CID 121150086

IUPAC(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc1
InChIInChI=1S/C23H26N4O/c1-23(2,3)19-11-9-18(10-12-19)22(28)26-14-13-20(15-26)27-16-21(24-25-27)17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3
InChIKeySBXOJFAJLGRXBY-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.33
Rot. Bonds3

About (4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone

(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 121150086) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID121150086
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc1
InChIInChI=1S/C23H26N4O/c1-23(2,3)19-11-9-18(10-12-19)22(28)26-14-13-20(15-26)27-16-21(24-25-27)17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3
InChIKeySBXOJFAJLGRXBY-UHFFFAOYSA-N
XLogP4.33
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
naphthalen-2-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150080
(4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121190591
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
(6-methoxy-3-pyridinyl)-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 99986952
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 86264894
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 86264897
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 121150019
(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149915
4-tert-butyl-N-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
CID 121149967
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
3-methyl-N-[4-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 121149959

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone (CID 121150086) is (4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is SBXOJFAJLGRXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-23(2,3)19-11-9-18(10-12-19)22(28)26-14-13-20(15-26)27-16-21(24-25-27)17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone?
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 374.49 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121150086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).