3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline

C16H17N5O — CID 138056415

IUPAC3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline
SMILESCNc1cccc(-c2cn(Cc3cc(C4CC4)no3)nn2)c1
InChIInChI=1S/C16H17N5O/c1-17-13-4-2-3-12(7-13)16-10-21(20-18-16)9-14-8-15(19-22-14)11-5-6-11/h2-4,7-8,10-11,17H,5-6,9H2,1H3
InChIKeyZHGLFKDUTWMSMA-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.90
Rot. Bonds5

About 3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline

3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline (PubChem CID 138056415) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline.

Molecular Properties

Compound Name3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline
PubChem CID138056415
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline
SMILESCNc1cccc(-c2cn(Cc3cc(C4CC4)no3)nn2)c1
InChIInChI=1S/C16H17N5O/c1-17-13-4-2-3-12(7-13)16-10-21(20-18-16)9-14-8-15(19-22-14)11-5-6-11/h2-4,7-8,10-11,17H,5-6,9H2,1H3
InChIKeyZHGLFKDUTWMSMA-UHFFFAOYSA-N
XLogP2.90
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline?
The IUPAC name of 3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline (CID 138056415) is 3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline.
What is the SMILES notation for 3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline?
The canonical SMILES for 3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline is CNc1cccc(-c2cn(Cc3cc(C4CC4)no3)nn2)c1.
What is the InChIKey of 3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline?
The InChIKey is ZHGLFKDUTWMSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-17-13-4-2-3-12(7-13)16-10-21(20-18-16)9-14-8-15(19-22-14)11-5-6-11/h2-4,7-8,10-11,17H,5-6,9H2,1H3.
What are the key properties of 3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline?
3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline has a molecular weight of 295.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]-N-methylaniline is sourced from PubChem (CID 138056415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).