4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide

C9H10BrN5O — CID 103722970

IUPAC4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)c[nH]1)c1ncn[nH]1
InChIInChI=1S/C9H10BrN5O/c1-5(8-12-4-13-15-8)14-9(16)7-2-6(10)3-11-7/h2-5,11H,1H3,(H,14,16)(H,12,13,15)
InChIKeyXMQXPVKLSSSXII-UHFFFAOYSA-N
MW284.12 g/mol
LogP1.39
Rot. Bonds3

About 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 103722970) has the molecular formula C9H10BrN5O and a molecular weight of 284.12 g/mol. Its IUPAC name is 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID103722970
Molecular FormulaC9H10BrN5O
Molecular Weight284.12 g/mol
Exact Mass283.01
IUPAC Name4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)c[nH]1)c1ncn[nH]1
InChIInChI=1S/C9H10BrN5O/c1-5(8-12-4-13-15-8)14-9(16)7-2-6(10)3-11-7/h2-5,11H,1H3,(H,14,16)(H,12,13,15)
InChIKeyXMQXPVKLSSSXII-UHFFFAOYSA-N
XLogP1.39
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 106281052
4-bromo-N-[(1S)-1-(5-bromo-2-pyridinyl)ethyl]-1H-pyrrole-2-carboxamide
CID 100631185
4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 93317785
4-bromo-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 103948932
4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 103741565
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 104878265
5-bromo-2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 106283519
2-amino-5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 114194097
4-bromo-N-hexan-3-yl-1H-pyrrole-2-carboxamide
CID 62047480
5-hydroxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 103725984
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
CID 103722949
5-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 114168195

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 103722970) is 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is CC(NC(=O)c1cc(Br)c[nH]1)c1ncn[nH]1.
What is the InChIKey of 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is XMQXPVKLSSSXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5O/c1-5(8-12-4-13-15-8)14-9(16)7-2-6(10)3-11-7/h2-5,11H,1H3,(H,14,16)(H,12,13,15).
What are the key properties of 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 284.12 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 103722970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).