2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol

C17H17BrN4OS — CID 166214525

IUPAC2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCCn1c(-c2ccc(Br)s2)nnc1N1CCc2ccc(O)cc2C1
InChIInChI=1S/C17H17BrN4OS/c1-2-22-16(14-5-6-15(18)24-14)19-20-17(22)21-8-7-11-3-4-13(23)9-12(11)10-21/h3-6,9,23H,2,7-8,10H2,1H3
InChIKeyGOZNBFLNMGEKSX-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.06
Rot. Bonds3

About 2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol

2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 166214525) has the molecular formula C17H17BrN4OS and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID166214525
Molecular FormulaC17H17BrN4OS
Molecular Weight405.32 g/mol
Exact Mass404.03
IUPAC Name2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCCn1c(-c2ccc(Br)s2)nnc1N1CCc2ccc(O)cc2C1
InChIInChI=1S/C17H17BrN4OS/c1-2-22-16(14-5-6-15(18)24-14)19-20-17(22)21-8-7-11-3-4-13(23)9-12(11)10-21/h3-6,9,23H,2,7-8,10H2,1H3
InChIKeyGOZNBFLNMGEKSX-UHFFFAOYSA-N
XLogP4.06
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of 2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol (CID 166214525) is 2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol is CCn1c(-c2ccc(Br)s2)nnc1N1CCc2ccc(O)cc2C1.
What is the InChIKey of 2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is GOZNBFLNMGEKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4OS/c1-2-22-16(14-5-6-15(18)24-14)19-20-17(22)21-8-7-11-3-4-13(23)9-12(11)10-21/h3-6,9,23H,2,7-8,10H2,1H3.
What are the key properties of 2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol?
2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 405.32 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 166214525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).