1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline

C15H10N4S — CID 62733394

IUPAC1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline
SMILESc1csc(-c2nc(-c3nccc4ccccc34)n[nH]2)c1
InChIInChI=1S/C15H10N4S/c1-2-5-11-10(4-1)7-8-16-13(11)15-17-14(18-19-15)12-6-3-9-20-12/h1-9H,(H,17,18,19)
InChIKeyGSBXDORNTCJRLC-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.75
Rot. Bonds2

About 1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline

1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline (PubChem CID 62733394) has the molecular formula C15H10N4S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline.

Molecular Properties

Compound Name1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline
PubChem CID62733394
Molecular FormulaC15H10N4S
Molecular Weight278.34 g/mol
Exact Mass278.06
IUPAC Name1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline
SMILESc1csc(-c2nc(-c3nccc4ccccc34)n[nH]2)c1
InChIInChI=1S/C15H10N4S/c1-2-5-11-10(4-1)7-8-16-13(11)15-17-14(18-19-15)12-6-3-9-20-12/h1-9H,(H,17,18,19)
InChIKeyGSBXDORNTCJRLC-UHFFFAOYSA-N
XLogP3.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-1H-indazole
CID 55111523
(3-isoquinolin-1-yl-1H-1,2,4-triazol-5-yl)methanol
CID 79601052
5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine
CID 62794401
3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-1,2-oxazole
CID 62733396
2-methyl-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)pyrazine
CID 62735073
iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline
CID 159368317
3-(1-methylimidazol-4-yl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 107972890
3-thieno[3,2-b]thiophen-5-yl-5-thiophen-2-yl-1H-1,2,4-triazole
CID 80745099
2-[4-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenyl]ethanamine
CID 62732647
3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62732820
3-(2,5-dichlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 63548676
5-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1H-1,2,4-triazole
CID 62732819

Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline?
The IUPAC name of 1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline (CID 62733394) is 1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline.
What is the SMILES notation for 1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline?
The canonical SMILES for 1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline is c1csc(-c2nc(-c3nccc4ccccc34)n[nH]2)c1.
What is the InChIKey of 1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline?
The InChIKey is GSBXDORNTCJRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4S/c1-2-5-11-10(4-1)7-8-16-13(11)15-17-14(18-19-15)12-6-3-9-20-12/h1-9H,(H,17,18,19).
What are the key properties of 1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline?
1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline has a molecular weight of 278.34 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline is sourced from PubChem (CID 62733394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).