1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid

C13H10N4O2S — CID 43343451

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid
SMILESCn1cnnc1Sc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C13H10N4O2S/c1-17-7-14-16-13(17)20-11-9-5-3-2-4-8(9)6-10(15-11)12(18)19/h2-7H,1H3,(H,18,19)
InChIKeyVEKOVFFBBXWHOM-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.21
Rot. Bonds3

About 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid

1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid (PubChem CID 43343451) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid
PubChem CID43343451
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid
SMILESCn1cnnc1Sc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C13H10N4O2S/c1-17-7-14-16-13(17)20-11-9-5-3-2-4-8(9)6-10(15-11)12(18)19/h2-7H,1H3,(H,18,19)
InChIKeyVEKOVFFBBXWHOM-UHFFFAOYSA-N
XLogP2.21
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid (CID 43343451) is 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid is Cn1cnnc1Sc1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid?
The InChIKey is VEKOVFFBBXWHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-17-7-14-16-13(17)20-11-9-5-3-2-4-8(9)6-10(15-11)12(18)19/h2-7H,1H3,(H,18,19).
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid?
1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 43343451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).