3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium

C25H17ClN5OS+ — CID 123414388

IUPAC3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium
SMILESClc1ccc(-c2cn(-c3cccs3)cn2)c(-n2n[n+](-c3ccco3)cc2-c2ccccc2)c1
InChIInChI=1S/C25H17ClN5OS/c26-19-10-11-20(21-15-29(17-27-21)25-9-5-13-33-25)22(14-19)31-23(18-6-2-1-3-7-18)16-30(28-31)24-8-4-12-32-24/h1-17H/q+1
InChIKeyHYWOSTAKYVWNMQ-UHFFFAOYSA-N
MW470.97 g/mol
LogP5.98
Rot. Bonds5

About 3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium

3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium (PubChem CID 123414388) has the molecular formula C25H17ClN5OS+ and a molecular weight of 470.97 g/mol. Its IUPAC name is 3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium.

Molecular Properties

Compound Name3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium
PubChem CID123414388
Molecular FormulaC25H17ClN5OS+
Molecular Weight470.97 g/mol
Exact Mass470.08
IUPAC Name3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium
SMILESClc1ccc(-c2cn(-c3cccs3)cn2)c(-n2n[n+](-c3ccco3)cc2-c2ccccc2)c1
InChIInChI=1S/C25H17ClN5OS/c26-19-10-11-20(21-15-29(17-27-21)25-9-5-13-33-25)22(14-19)31-23(18-6-2-1-3-7-18)16-30(28-31)24-8-4-12-32-24/h1-17H/q+1
InChIKeyHYWOSTAKYVWNMQ-UHFFFAOYSA-N
XLogP5.98
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.97
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium?
The IUPAC name of 3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium (CID 123414388) is 3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium.
What is the SMILES notation for 3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium?
The canonical SMILES for 3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium is Clc1ccc(-c2cn(-c3cccs3)cn2)c(-n2n[n+](-c3ccco3)cc2-c2ccccc2)c1.
What is the InChIKey of 3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium?
The InChIKey is HYWOSTAKYVWNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN5OS/c26-19-10-11-20(21-15-29(17-27-21)25-9-5-13-33-25)22(14-19)31-23(18-6-2-1-3-7-18)16-30(28-31)24-8-4-12-32-24/h1-17H/q+1.
What are the key properties of 3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium?
3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium has a molecular weight of 470.97 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(1-thiophen-2-ylimidazol-4-yl)phenyl]-1-(furan-2-yl)-4-phenyltriazol-1-ium is sourced from PubChem (CID 123414388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).