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

C14H13N5O2S — CID 23275969

IUPAC2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole
SMILESO=[N+]([O-])c1ccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)cc1
InChIInChI=1S/C14H13N5O2S/c20-19(21)12-3-1-10(2-4-12)13-8-16-14(18-13)22-6-5-11-7-15-9-17-11/h1-4,7-9H,5-6H2,(H,15,17)(H,16,18)
InChIKeyIYUGRGJBWRTAMV-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.04
Rot. Bonds6

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

2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole (PubChem CID 23275969) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole
PubChem CID23275969
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole
SMILESO=[N+]([O-])c1ccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)cc1
InChIInChI=1S/C14H13N5O2S/c20-19(21)12-3-1-10(2-4-12)13-8-16-14(18-13)22-6-5-11-7-15-9-17-11/h1-4,7-9H,5-6H2,(H,15,17)(H,16,18)
InChIKeyIYUGRGJBWRTAMV-UHFFFAOYSA-N
XLogP3.04
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole (CID 23275969) is 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole is O=[N+]([O-])c1ccc(-c2cnc(SCCc3cnc[nH]3)[nH]2)cc1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole?
The InChIKey is IYUGRGJBWRTAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c20-19(21)12-3-1-10(2-4-12)13-8-16-14(18-13)22-6-5-11-7-15-9-17-11/h1-4,7-9H,5-6H2,(H,15,17)(H,16,18).
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole?
2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole has a molecular weight of 315.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-(4-nitrophenyl)-1H-imidazole is sourced from PubChem (CID 23275969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).