4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide

C15H14BrN5O — CID 51218022

IUPAC4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)c[nH]1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C15H14BrN5O/c1-10(20-15(22)14-6-12(16)7-18-14)11-2-4-13(5-3-11)21-9-17-8-19-21/h2-10,18H,1H3,(H,20,22)
InChIKeyMSDPPBXPUSHPTK-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.85
Rot. Bonds4

About 4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 51218022) has the molecular formula C15H14BrN5O and a molecular weight of 360.22 g/mol. Its IUPAC name is 4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
PubChem CID51218022
Molecular FormulaC15H14BrN5O
Molecular Weight360.22 g/mol
Exact Mass359.04
IUPAC Name4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)c[nH]1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C15H14BrN5O/c1-10(20-15(22)14-6-12(16)7-18-14)11-2-4-13(5-3-11)21-9-17-8-19-21/h2-10,18H,1H3,(H,20,22)
InChIKeyMSDPPBXPUSHPTK-UHFFFAOYSA-N
XLogP2.85
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 93317785
1-methyl-2-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 35710633
4-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyridine-3-carboxamide
CID 99794445
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide
CID 95715538
3,5-dimethoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582937
2-methyl-1,3-dioxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]isoindole-5-carboxamide
CID 39964916
3-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-indole-2-carboxamide
CID 55729787
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78880361
2,5-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-3-carboxamide
CID 51199209
2,4-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 16574178
3-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17494838
1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide
CID 55874489

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide (CID 51218022) is 4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide is CC(NC(=O)c1cc(Br)c[nH]1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is MSDPPBXPUSHPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O/c1-10(20-15(22)14-6-12(16)7-18-14)11-2-4-13(5-3-11)21-9-17-8-19-21/h2-10,18H,1H3,(H,20,22).
What are the key properties of 4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 360.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 51218022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).