3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole

C18H21N5O — CID 56891253

IUPAC3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCc1noc(C)c1C1CCCN1Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C18H21N5O/c1-13-18(14(2)24-20-13)17-9-6-10-22(17)11-15-12-23(21-19-15)16-7-4-3-5-8-16/h3-5,7-8,12,17H,6,9-11H2,1-2H3
InChIKeyHOELIBMULGCQKJ-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.21
Rot. Bonds4

About 3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole

3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole (PubChem CID 56891253) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
PubChem CID56891253
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCc1noc(C)c1C1CCCN1Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C18H21N5O/c1-13-18(14(2)24-20-13)17-9-6-10-22(17)11-15-12-23(21-19-15)16-7-4-3-5-8-16/h3-5,7-8,12,17H,6,9-11H2,1-2H3
InChIKeyHOELIBMULGCQKJ-UHFFFAOYSA-N
XLogP3.21
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole (CID 56891253) is 3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole is Cc1noc(C)c1C1CCCN1Cc1cn(-c2ccccc2)nn1.
What is the InChIKey of 3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
The InChIKey is HOELIBMULGCQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-18(14(2)24-20-13)17-9-6-10-22(17)11-15-12-23(21-19-15)16-7-4-3-5-8-16/h3-5,7-8,12,17H,6,9-11H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole?
3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole has a molecular weight of 323.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[1-[(1-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 56891253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).