4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole

C20H19N3O3S — CID 127036247

IUPAC4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole
SMILESCOc1cc(-c2nn(C)nc2-c2cc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O3S/c1-23-21-18(13-9-14(24-2)20(26-4)15(10-13)25-3)19(22-23)17-11-12-7-5-6-8-16(12)27-17/h5-11H,1-4H3
InChIKeyPRHJOOURPYYDPA-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.39
Rot. Bonds5

About 4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole

4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole (PubChem CID 127036247) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole
PubChem CID127036247
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole
SMILESCOc1cc(-c2nn(C)nc2-c2cc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O3S/c1-23-21-18(13-9-14(24-2)20(26-4)15(10-13)25-3)19(22-23)17-11-12-7-5-6-8-16(12)27-17/h5-11H,1-4H3
InChIKeyPRHJOOURPYYDPA-UHFFFAOYSA-N
XLogP4.39
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole?
The IUPAC name of 4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole (CID 127036247) is 4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole is COc1cc(-c2nn(C)nc2-c2cc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole?
The InChIKey is PRHJOOURPYYDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-23-21-18(13-9-14(24-2)20(26-4)15(10-13)25-3)19(22-23)17-11-12-7-5-6-8-16(12)27-17/h5-11H,1-4H3.
What are the key properties of 4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole?
4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole has a molecular weight of 381.46 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)triazole is sourced from PubChem (CID 127036247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).