2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole

C17H20N4S — CID 23275959

IUPAC2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole
SMILESCCCc1ccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)cc1
InChIInChI=1S/C17H20N4S/c1-2-3-13-4-6-14(7-5-13)16-11-19-17(21-16)22-9-8-15-10-18-12-20-15/h4-7,10-12H,2-3,8-9H2,1H3,(H,18,20)(H,19,21)
InChIKeyURBTVSJDFXZLFS-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.09
Rot. Bonds7

About 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole

2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole (PubChem CID 23275959) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole
PubChem CID23275959
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole
SMILESCCCc1ccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)cc1
InChIInChI=1S/C17H20N4S/c1-2-3-13-4-6-14(7-5-13)16-11-19-17(21-16)22-9-8-15-10-18-12-20-15/h4-7,10-12H,2-3,8-9H2,1H3,(H,18,20)(H,19,21)
InChIKeyURBTVSJDFXZLFS-UHFFFAOYSA-N
XLogP4.09
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole (CID 23275959) is 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole is CCCc1ccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)cc1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole?
The InChIKey is URBTVSJDFXZLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-2-3-13-4-6-14(7-5-13)16-11-19-17(21-16)22-9-8-15-10-18-12-20-15/h4-7,10-12H,2-3,8-9H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole?
2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole has a molecular weight of 312.44 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-propylphenyl)-1H-imidazole is sourced from PubChem (CID 23275959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).