5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole

C18H13BrN4 — CID 174918688

IUPAC5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole
SMILESBrc1ccc(-n2cc(-c3ccccc3)c(-c3ncn[nH]3)c2)cc1
InChIInChI=1S/C18H13BrN4/c19-14-6-8-15(9-7-14)23-10-16(13-4-2-1-3-5-13)17(11-23)18-20-12-21-22-18/h1-12H,(H,20,21,22)
InChIKeyWIECARAQHVOCNV-UHFFFAOYSA-N
MW365.23 g/mol
LogP4.69
Rot. Bonds3

About 5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole

5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole (PubChem CID 174918688) has the molecular formula C18H13BrN4 and a molecular weight of 365.23 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole
PubChem CID174918688
Molecular FormulaC18H13BrN4
Molecular Weight365.23 g/mol
Exact Mass364.03
IUPAC Name5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole
SMILESBrc1ccc(-n2cc(-c3ccccc3)c(-c3ncn[nH]3)c2)cc1
InChIInChI=1S/C18H13BrN4/c19-14-6-8-15(9-7-14)23-10-16(13-4-2-1-3-5-13)17(11-23)18-20-12-21-22-18/h1-12H,(H,20,21,22)
InChIKeyWIECARAQHVOCNV-UHFFFAOYSA-N
XLogP4.69
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(16) 1H-1,2,4-triazol-3-yl-anilines 4-Br-(C6H4) 4-Pyridine
CID 57339847
US11352339, Example 199
CID 130468673
1-[[3-(4-Bromophenyl)-1-phenylpyrazol-4-yl]methyl]-1,2,4-triazole
CID 137662028
3-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
CID 15957238
3-[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
CID 15957277
3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
CID 15957278
3-Bromo-2-[5-(2-Fluoro-biphenyl-4-yl)-1H-[1,2,4]triazol-3-yl]-pyridine
CID 15957293
1-(4-bromophenyl)-5-(5-phenyl-1H-pyrazol-4-yl)tetrazole
CID 2825887
5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-1,2,4-triazole
CID 129041984
5-Bromo-3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]pyridin-2-amine
CID 66867103
15-Bromo-9-(4-fluorophenyl)-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene
CID 129314196
15-Bromo-9-(4-fluorophenyl)-2,3,5,11-tetrazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaene
CID 129314287

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole (CID 174918688) is 5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole is Brc1ccc(-n2cc(-c3ccccc3)c(-c3ncn[nH]3)c2)cc1.
What is the InChIKey of 5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole?
The InChIKey is WIECARAQHVOCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4/c19-14-6-8-15(9-7-14)23-10-16(13-4-2-1-3-5-13)17(11-23)18-20-12-21-22-18/h1-12H,(H,20,21,22).
What are the key properties of 5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole?
5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole has a molecular weight of 365.23 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromophenyl)-4-phenylpyrrol-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 174918688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).