5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole

C14H13BrN4S — CID 23275590

IUPAC5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole
SMILESBrc1cccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)c1
InChIInChI=1S/C14H13BrN4S/c15-11-3-1-2-10(6-11)13-8-17-14(19-13)20-5-4-12-7-16-9-18-12/h1-3,6-9H,4-5H2,(H,16,18)(H,17,19)
InChIKeyGNCYNJXLFBHPFT-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.90
Rot. Bonds5

About 5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole

5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole (PubChem CID 23275590) has the molecular formula C14H13BrN4S and a molecular weight of 349.26 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole.

Molecular Properties

Compound Name5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole
PubChem CID23275590
Molecular FormulaC14H13BrN4S
Molecular Weight349.26 g/mol
Exact Mass348.00
IUPAC Name5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole
SMILESBrc1cccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)c1
InChIInChI=1S/C14H13BrN4S/c15-11-3-1-2-10(6-11)13-8-17-14(19-13)20-5-4-12-7-16-9-18-12/h1-3,6-9H,4-5H2,(H,16,18)(H,17,19)
InChIKeyGNCYNJXLFBHPFT-UHFFFAOYSA-N
XLogP3.90
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 23786499
CID 23786499
CID 818595
CID 818595
CID 14742545
CID 14742545
CID 764271
CID 764271
CID 13012255
CID 13012255
CID 44320686
CID 44320686
CID 10402802
CID 10402802
CID 10445847
CID 10445847
CID 23275959
CID 23275959
CID 23275969
CID 23275969
CID 23275970
CID 23275970
CID 708453
CID 708453

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole?
The IUPAC name of 5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole (CID 23275590) is 5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole.
What is the SMILES notation for 5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole?
The canonical SMILES for 5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole is Brc1cccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)c1.
What is the InChIKey of 5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole?
The InChIKey is GNCYNJXLFBHPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4S/c15-11-3-1-2-10(6-11)13-8-17-14(19-13)20-5-4-12-7-16-9-18-12/h1-3,6-9H,4-5H2,(H,16,18)(H,17,19).
What are the key properties of 5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole?
5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole has a molecular weight of 349.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazole is sourced from PubChem (CID 23275590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).