3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C15H15F2N5O2 — CID 71865950

IUPAC3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nncn1CCNC(=O)C1CC(c2cc(F)ccc2F)=NO1
InChIInChI=1S/C15H15F2N5O2/c1-9-20-19-8-22(9)5-4-18-15(23)14-7-13(21-24-14)11-6-10(16)2-3-12(11)17/h2-3,6,8,14H,4-5,7H2,1H3,(H,18,23)
InChIKeyNBLMUIRQSIYBGT-UHFFFAOYSA-N
MW335.31 g/mol
LogP1.17
Rot. Bonds5

About 3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 71865950) has the molecular formula C15H15F2N5O2 and a molecular weight of 335.31 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID71865950
Molecular FormulaC15H15F2N5O2
Molecular Weight335.31 g/mol
Exact Mass335.12
IUPAC Name3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nncn1CCNC(=O)C1CC(c2cc(F)ccc2F)=NO1
InChIInChI=1S/C15H15F2N5O2/c1-9-20-19-8-22(9)5-4-18-15(23)14-7-13(21-24-14)11-6-10(16)2-3-12(11)17/h2-3,6,8,14H,4-5,7H2,1H3,(H,18,23)
InChIKeyNBLMUIRQSIYBGT-UHFFFAOYSA-N
XLogP1.17
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 71865950) is 3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1nncn1CCNC(=O)C1CC(c2cc(F)ccc2F)=NO1.
What is the InChIKey of 3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is NBLMUIRQSIYBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5O2/c1-9-20-19-8-22(9)5-4-18-15(23)14-7-13(21-24-14)11-6-10(16)2-3-12(11)17/h2-3,6,8,14H,4-5,7H2,1H3,(H,18,23).
What are the key properties of 3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 335.31 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 71865950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).