5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide

C12H17N5O2 — CID 164635522

IUPAC5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(C)(C)C)on1)c1ncn[nH]1
InChIInChI=1S/C12H17N5O2/c1-7(10-13-6-14-16-10)15-11(18)8-5-9(19-17-8)12(2,3)4/h5-7H,1-4H3,(H,15,18)(H,13,14,16)/t7-/m0/s1
InChIKeyNAACDEDUBRCJIH-ZETCQYMHSA-N
MW263.30 g/mol
LogP1.58
Rot. Bonds3

About 5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide

5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 164635522) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide
PubChem CID164635522
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(C)(C)C)on1)c1ncn[nH]1
InChIInChI=1S/C12H17N5O2/c1-7(10-13-6-14-16-10)15-11(18)8-5-9(19-17-8)12(2,3)4/h5-7H,1-4H3,(H,15,18)(H,13,14,16)/t7-/m0/s1
InChIKeyNAACDEDUBRCJIH-ZETCQYMHSA-N
XLogP1.58
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide (CID 164635522) is 5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide is C[C@H](NC(=O)c1cc(C(C)(C)C)on1)c1ncn[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is NAACDEDUBRCJIH-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-7(10-13-6-14-16-10)15-11(18)8-5-9(19-17-8)12(2,3)4/h5-7H,1-4H3,(H,15,18)(H,13,14,16)/t7-/m0/s1.
What are the key properties of 5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide?
5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 263.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 164635522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).