5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid

C9H9BrN4O2 — CID 107043994

IUPAC5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid
SMILESCn1cc(Cn2cc(C(=O)O)cc2Br)nn1
InChIInChI=1S/C9H9BrN4O2/c1-13-4-7(11-12-13)5-14-3-6(9(15)16)2-8(14)10/h2-4H,5H2,1H3,(H,15,16)
InChIKeyKZVUVOQHAVRYJU-UHFFFAOYSA-N
MW285.10 g/mol
LogP1.13
Rot. Bonds3

About 5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid

5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid (PubChem CID 107043994) has the molecular formula C9H9BrN4O2 and a molecular weight of 285.10 g/mol. Its IUPAC name is 5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid
PubChem CID107043994
Molecular FormulaC9H9BrN4O2
Molecular Weight285.10 g/mol
Exact Mass283.99
IUPAC Name5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid
SMILESCn1cc(Cn2cc(C(=O)O)cc2Br)nn1
InChIInChI=1S/C9H9BrN4O2/c1-13-4-7(11-12-13)5-14-3-6(9(15)16)2-8(14)10/h2-4H,5H2,1H3,(H,15,16)
InChIKeyKZVUVOQHAVRYJU-UHFFFAOYSA-N
XLogP1.13
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-3-carboxylic acid
CID 82869902
5-bromo-1-[(6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 79261028
5-bromo-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 82893481
1-(3-amino-3-oxopropyl)-5-bromopyrrole-3-carboxylic acid
CID 79112925
2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 107045044
5-bromo-1-[(5-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 102881679
5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 79114822
5-bromo-1-[3-(methylamino)-3-oxopropyl]pyrrole-3-carboxylic acid
CID 79114055
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid
CID 103003681
5-bromo-1-[2-(2-methylimidazol-1-yl)ethyl]pyrrole-3-carboxylic acid
CID 79114994
4-[(3,5-dibromopyrazol-1-yl)methyl]-1-methyltriazole
CID 104952375

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid (CID 107043994) is 5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid is Cn1cc(Cn2cc(C(=O)O)cc2Br)nn1.
What is the InChIKey of 5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is KZVUVOQHAVRYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O2/c1-13-4-7(11-12-13)5-14-3-6(9(15)16)2-8(14)10/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid?
5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 285.10 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1-methyltriazol-4-yl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 107043994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).