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

C18H15N3O2S — CID 122372469

IUPAC4-(1-benzothiophen-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole
SMILESCOc1ccc(-c2n[nH]nc2-c2csc3ccccc23)cc1OC
InChIInChI=1S/C18H15N3O2S/c1-22-14-8-7-11(9-15(14)23-2)17-18(20-21-19-17)13-10-24-16-6-4-3-5-12(13)16/h3-10H,1-2H3,(H,19,20,21)
InChIKeySBLFWQKDQRUDID-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.37
Rot. Bonds4

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

4-(1-benzothiophen-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole (PubChem CID 122372469) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole
PubChem CID122372469
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name4-(1-benzothiophen-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole
SMILESCOc1ccc(-c2n[nH]nc2-c2csc3ccccc23)cc1OC
InChIInChI=1S/C18H15N3O2S/c1-22-14-8-7-11(9-15(14)23-2)17-18(20-21-19-17)13-10-24-16-6-4-3-5-12(13)16/h3-10H,1-2H3,(H,19,20,21)
InChIKeySBLFWQKDQRUDID-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-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole?
The IUPAC name of 4-(1-benzothiophen-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole (CID 122372469) is 4-(1-benzothiophen-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole is COc1ccc(-c2n[nH]nc2-c2csc3ccccc23)cc1OC.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole?
The InChIKey is SBLFWQKDQRUDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-22-14-8-7-11(9-15(14)23-2)17-18(20-21-19-17)13-10-24-16-6-4-3-5-12(13)16/h3-10H,1-2H3,(H,19,20,21).
What are the key properties of 4-(1-benzothiophen-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole?
4-(1-benzothiophen-3-yl)-5-(3,4-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-3-yl)-5-(3,4-dimethoxyphenyl)-2H-triazole is sourced from PubChem (CID 122372469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).