5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium

C13H12N3OS+ — CID 173012809

IUPAC5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium
SMILESCOc1ccc(-c2[nH+][nH]nc2-c2cccs2)cc1
InChIInChI=1S/C13H11N3OS/c1-17-10-6-4-9(5-7-10)12-13(15-16-14-12)11-3-2-8-18-11/h2-8H,1H3,(H,14,15,16)/p+1
InChIKeyDFWRSSOOYJWPRZ-UHFFFAOYSA-O
MW258.33 g/mol
LogP2.63
Rot. Bonds3

About 5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium

5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium (PubChem CID 173012809) has the molecular formula C13H12N3OS+ and a molecular weight of 258.33 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium
PubChem CID173012809
Molecular FormulaC13H12N3OS+
Molecular Weight258.33 g/mol
Exact Mass258.07
IUPAC Name5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium
SMILESCOc1ccc(-c2[nH+][nH]nc2-c2cccs2)cc1
InChIInChI=1S/C13H11N3OS/c1-17-10-6-4-9(5-7-10)12-13(15-16-14-12)11-3-2-8-18-11/h2-8H,1H3,(H,14,15,16)/p+1
InChIKeyDFWRSSOOYJWPRZ-UHFFFAOYSA-O
XLogP2.63
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium?
The IUPAC name of 5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium (CID 173012809) is 5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium?
The canonical SMILES for 5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium is COc1ccc(-c2[nH+][nH]nc2-c2cccs2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium?
The InChIKey is DFWRSSOOYJWPRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11N3OS/c1-17-10-6-4-9(5-7-10)12-13(15-16-14-12)11-3-2-8-18-11/h2-8H,1H3,(H,14,15,16)/p+1.
What are the key properties of 5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium?
5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium has a molecular weight of 258.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-thiophen-2-yl-2H-triazol-1-ium is sourced from PubChem (CID 173012809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).