4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide

C6H4BrN5OS — CID 114912775

IUPAC4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1nnns1)c1cc(Br)c[nH]1
InChIInChI=1S/C6H4BrN5OS/c7-3-1-4(8-2-3)5(13)9-6-10-11-12-14-6/h1-2,8H,(H,9,10,12,13)
InChIKeyYQPPEHUVAUKQFR-UHFFFAOYSA-N
MW274.10 g/mol
LogP1.28
Rot. Bonds2

About 4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide

4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide (PubChem CID 114912775) has the molecular formula C6H4BrN5OS and a molecular weight of 274.10 g/mol. Its IUPAC name is 4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide
PubChem CID114912775
Molecular FormulaC6H4BrN5OS
Molecular Weight274.10 g/mol
Exact Mass272.93
IUPAC Name4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1nnns1)c1cc(Br)c[nH]1
InChIInChI=1S/C6H4BrN5OS/c7-3-1-4(8-2-3)5(13)9-6-10-11-12-14-6/h1-2,8H,(H,9,10,12,13)
InChIKeyYQPPEHUVAUKQFR-UHFFFAOYSA-N
XLogP1.28
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide (CID 114912775) is 4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide is O=C(Nc1nnns1)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is YQPPEHUVAUKQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN5OS/c7-3-1-4(8-2-3)5(13)9-6-10-11-12-14-6/h1-2,8H,(H,9,10,12,13).
What are the key properties of 4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide?
4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 274.10 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(thiatriazol-5-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 114912775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).