2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C14H16BrFN4O2 — CID 90370537

IUPAC2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2nc(Br)nn2CC(=O)NC(C)C)ccc1F
InChIInChI=1S/C14H16BrFN4O2/c1-8(2)17-12(21)7-20-13(18-14(15)19-20)9-4-5-10(16)11(6-9)22-3/h4-6,8H,7H2,1-3H3,(H,17,21)
InChIKeyCXKPCBRGUPBIEP-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.38
Rot. Bonds5

About 2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 90370537) has the molecular formula C14H16BrFN4O2 and a molecular weight of 371.21 g/mol. Its IUPAC name is 2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID90370537
Molecular FormulaC14H16BrFN4O2
Molecular Weight371.21 g/mol
Exact Mass370.04
IUPAC Name2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2nc(Br)nn2CC(=O)NC(C)C)ccc1F
InChIInChI=1S/C14H16BrFN4O2/c1-8(2)17-12(21)7-20-13(18-14(15)19-20)9-4-5-10(16)11(6-9)22-3/h4-6,8H,7H2,1-3H3,(H,17,21)
InChIKeyCXKPCBRGUPBIEP-UHFFFAOYSA-N
XLogP2.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 90370537) is 2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cc(-c2nc(Br)nn2CC(=O)NC(C)C)ccc1F.
What is the InChIKey of 2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is CXKPCBRGUPBIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4O2/c1-8(2)17-12(21)7-20-13(18-14(15)19-20)9-4-5-10(16)11(6-9)22-3/h4-6,8H,7H2,1-3H3,(H,17,21).
What are the key properties of 2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 371.21 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).