4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol

C18H15N3O2S — CID 172727280

IUPAC4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(-c2n[nH]nc2-c2cc3ccccc3s2)c(O)cc1O
InChIInChI=1S/C18H15N3O2S/c1-2-10-7-12(14(23)9-13(10)22)17-18(20-21-19-17)16-8-11-5-3-4-6-15(11)24-16/h3-9,22-23H,2H2,1H3,(H,19,20,21)
InChIKeyHHVSHOQSUBPDTR-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.33
Rot. Bonds3

About 4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol

4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol (PubChem CID 172727280) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol
PubChem CID172727280
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(-c2n[nH]nc2-c2cc3ccccc3s2)c(O)cc1O
InChIInChI=1S/C18H15N3O2S/c1-2-10-7-12(14(23)9-13(10)22)17-18(20-21-19-17)16-8-11-5-3-4-6-15(11)24-16/h3-9,22-23H,2H2,1H3,(H,19,20,21)
InChIKeyHHVSHOQSUBPDTR-UHFFFAOYSA-N
XLogP4.33
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol?
The IUPAC name of 4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol (CID 172727280) is 4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol.
What is the SMILES notation for 4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol?
The canonical SMILES for 4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol is CCc1cc(-c2n[nH]nc2-c2cc3ccccc3s2)c(O)cc1O.
What is the InChIKey of 4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol?
The InChIKey is HHVSHOQSUBPDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-2-10-7-12(14(23)9-13(10)22)17-18(20-21-19-17)16-8-11-5-3-4-6-15(11)24-16/h3-9,22-23H,2H2,1H3,(H,19,20,21).
What are the key properties of 4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol?
4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol has a molecular weight of 337.40 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-benzothiophen-2-yl)-2H-triazol-4-yl]-6-ethylbenzene-1,3-diol is sourced from PubChem (CID 172727280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).