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

C12H16BrN5O — CID 54878206

IUPAC4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NC(C)c1nncn1C
InChIInChI=1S/C12H16BrN5O/c1-4-18-6-9(13)5-10(18)12(19)15-8(2)11-16-14-7-17(11)3/h5-8H,4H2,1-3H3,(H,15,19)
InChIKeyHBLSKWZJNUHFFL-UHFFFAOYSA-N
MW326.20 g/mol
LogP1.89
Rot. Bonds4

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

4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 54878206) has the molecular formula C12H16BrN5O and a molecular weight of 326.20 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide
PubChem CID54878206
Molecular FormulaC12H16BrN5O
Molecular Weight326.20 g/mol
Exact Mass325.05
IUPAC Name4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NC(C)c1nncn1C
InChIInChI=1S/C12H16BrN5O/c1-4-18-6-9(13)5-10(18)12(19)15-8(2)11-16-14-7-17(11)3/h5-8H,4H2,1-3H3,(H,15,19)
InChIKeyHBLSKWZJNUHFFL-UHFFFAOYSA-N
XLogP1.89
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide (CID 54878206) is 4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NC(C)c1nncn1C.
What is the InChIKey of 4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is HBLSKWZJNUHFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O/c1-4-18-6-9(13)5-10(18)12(19)15-8(2)11-16-14-7-17(11)3/h5-8H,4H2,1-3H3,(H,15,19).
What are the key properties of 4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide?
4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 326.20 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 54878206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).