5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole

C18H21N7 — CID 167919367

IUPAC5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole
SMILESc1ccc(-n2nnc(CN3CCC(n4cncn4)C3)c2C2CC2)cc1
InChIInChI=1S/C18H21N7/c1-2-4-15(5-3-1)25-18(14-6-7-14)17(21-22-25)11-23-9-8-16(10-23)24-13-19-12-20-24/h1-5,12-14,16H,6-11H2
InChIKeyUFRWEVWVQFVHLO-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.18
Rot. Bonds5

About 5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole

5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole (PubChem CID 167919367) has the molecular formula C18H21N7 and a molecular weight of 335.41 g/mol. Its IUPAC name is 5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole.

Molecular Properties

Compound Name5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole
PubChem CID167919367
Molecular FormulaC18H21N7
Molecular Weight335.41 g/mol
Exact Mass335.19
IUPAC Name5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole
SMILESc1ccc(-n2nnc(CN3CCC(n4cncn4)C3)c2C2CC2)cc1
InChIInChI=1S/C18H21N7/c1-2-4-15(5-3-1)25-18(14-6-7-14)17(21-22-25)11-23-9-8-16(10-23)24-13-19-12-20-24/h1-5,12-14,16H,6-11H2
InChIKeyUFRWEVWVQFVHLO-UHFFFAOYSA-N
XLogP2.18
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole?
The IUPAC name of 5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole (CID 167919367) is 5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole.
What is the SMILES notation for 5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole?
The canonical SMILES for 5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole is c1ccc(-n2nnc(CN3CCC(n4cncn4)C3)c2C2CC2)cc1.
What is the InChIKey of 5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole?
The InChIKey is UFRWEVWVQFVHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c1-2-4-15(5-3-1)25-18(14-6-7-14)17(21-22-25)11-23-9-8-16(10-23)24-13-19-12-20-24/h1-5,12-14,16H,6-11H2.
What are the key properties of 5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole?
5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole has a molecular weight of 335.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-phenyl-4-[[3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]methyl]triazole is sourced from PubChem (CID 167919367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).