4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole

C18H15N3O2S — CID 118417892

IUPAC4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole
SMILESCOc1cc(OC)cc(-c2n[nH]nc2-c2cc3ccccc3s2)c1
InChIInChI=1S/C18H15N3O2S/c1-22-13-7-12(8-14(10-13)23-2)17-18(20-21-19-17)16-9-11-5-3-4-6-15(11)24-16/h3-10H,1-2H3,(H,19,20,21)
InChIKeyAQQUMKGWYUHLTE-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.37
Rot. Bonds4

About 4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole

4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole (PubChem CID 118417892) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole
PubChem CID118417892
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole
SMILESCOc1cc(OC)cc(-c2n[nH]nc2-c2cc3ccccc3s2)c1
InChIInChI=1S/C18H15N3O2S/c1-22-13-7-12(8-14(10-13)23-2)17-18(20-21-19-17)16-9-11-5-3-4-6-15(11)24-16/h3-10H,1-2H3,(H,19,20,21)
InChIKeyAQQUMKGWYUHLTE-UHFFFAOYSA-N
XLogP4.37
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole?
The IUPAC name of 4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole (CID 118417892) is 4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole is COc1cc(OC)cc(-c2n[nH]nc2-c2cc3ccccc3s2)c1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole?
The InChIKey is AQQUMKGWYUHLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-22-13-7-12(8-14(10-13)23-2)17-18(20-21-19-17)16-9-11-5-3-4-6-15(11)24-16/h3-10H,1-2H3,(H,19,20,21).
What are the key properties of 4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole?
4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole has a molecular weight of 337.40 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-5-(3,5-dimethoxyphenyl)-2H-triazole is sourced from PubChem (CID 118417892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).