3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide

C13H21N5O2 — CID 118784686

IUPAC3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide
SMILESCC1=NOC(C)(C(=O)NCCc2nncn2C(C)C)C1
InChIInChI=1S/C13H21N5O2/c1-9(2)18-8-15-16-11(18)5-6-14-12(19)13(4)7-10(3)17-20-13/h8-9H,5-7H2,1-4H3,(H,14,19)
InChIKeyLOTZTOYITFLGAI-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.07
Rot. Bonds5

About 3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide

3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 118784686) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide
PubChem CID118784686
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide
SMILESCC1=NOC(C)(C(=O)NCCc2nncn2C(C)C)C1
InChIInChI=1S/C13H21N5O2/c1-9(2)18-8-15-16-11(18)5-6-14-12(19)13(4)7-10(3)17-20-13/h8-9H,5-7H2,1-4H3,(H,14,19)
InChIKeyLOTZTOYITFLGAI-UHFFFAOYSA-N
XLogP1.07
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide (CID 118784686) is 3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide is CC1=NOC(C)(C(=O)NCCc2nncn2C(C)C)C1.
What is the InChIKey of 3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide?
The InChIKey is LOTZTOYITFLGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-9(2)18-8-15-16-11(18)5-6-14-12(19)13(4)7-10(3)17-20-13/h8-9H,5-7H2,1-4H3,(H,14,19).
What are the key properties of 3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide?
3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 118784686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).