3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole

C17H25N5O — CID 91833130

IUPAC3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole
SMILESCc1nc(C2CCCN2Cc2cc(C3CCCCC3)no2)n[nH]1
InChIInChI=1S/C17H25N5O/c1-12-18-17(20-19-12)16-8-5-9-22(16)11-14-10-15(21-23-14)13-6-3-2-4-7-13/h10,13,16H,2-9,11H2,1H3,(H,18,19,20)
InChIKeyJJUSKEATIUECJP-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.49
Rot. Bonds4

About 3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole

3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole (PubChem CID 91833130) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole
PubChem CID91833130
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole
SMILESCc1nc(C2CCCN2Cc2cc(C3CCCCC3)no2)n[nH]1
InChIInChI=1S/C17H25N5O/c1-12-18-17(20-19-12)16-8-5-9-22(16)11-14-10-15(21-23-14)13-6-3-2-4-7-13/h10,13,16H,2-9,11H2,1H3,(H,18,19,20)
InChIKeyJJUSKEATIUECJP-UHFFFAOYSA-N
XLogP3.49
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole (CID 91833130) is 3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole is Cc1nc(C2CCCN2Cc2cc(C3CCCCC3)no2)n[nH]1.
What is the InChIKey of 3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole?
The InChIKey is JJUSKEATIUECJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-12-18-17(20-19-12)16-8-5-9-22(16)11-14-10-15(21-23-14)13-6-3-2-4-7-13/h10,13,16H,2-9,11H2,1H3,(H,18,19,20).
What are the key properties of 3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole?
3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole has a molecular weight of 315.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 91833130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).