4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

C13H18BrN5O — CID 60955051

IUPAC4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)cn1C(C)C)c1nncn1C
InChIInChI=1S/C13H18BrN5O/c1-8(2)19-6-10(14)5-11(19)13(20)16-9(3)12-17-15-7-18(12)4/h5-9H,1-4H3,(H,16,20)
InChIKeyAXCWUADLIJNHIQ-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.45
Rot. Bonds4

About 4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 60955051) has the molecular formula C13H18BrN5O and a molecular weight of 340.23 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID60955051
Molecular FormulaC13H18BrN5O
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC Name4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)cn1C(C)C)c1nncn1C
InChIInChI=1S/C13H18BrN5O/c1-8(2)19-6-10(14)5-11(19)13(20)16-9(3)12-17-15-7-18(12)4/h5-9H,1-4H3,(H,16,20)
InChIKeyAXCWUADLIJNHIQ-UHFFFAOYSA-N
XLogP2.45
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 60955051) is 4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is CC(NC(=O)c1cc(Br)cn1C(C)C)c1nncn1C.
What is the InChIKey of 4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is AXCWUADLIJNHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O/c1-8(2)19-6-10(14)5-11(19)13(20)16-9(3)12-17-15-7-18(12)4/h5-9H,1-4H3,(H,16,20).
What are the key properties of 4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 340.23 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 60955051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).