2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide

C13H12N6OS — CID 63884363

IUPAC2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide
SMILES[H]/N=C(\N)c1cc(Sc2n[nH]c(=O)n2C)nc2ccccc12
InChIInChI=1S/C13H12N6OS/c1-19-12(20)17-18-13(19)21-10-6-8(11(14)15)7-4-2-3-5-9(7)16-10/h2-6H,1H3,(H3,14,15)(H,17,20)
InChIKeyYANKAECXFFLTEP-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.09
Rot. Bonds3

About 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide

2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide (PubChem CID 63884363) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide.

Molecular Properties

Compound Name2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide
PubChem CID63884363
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide
SMILES[H]/N=C(\N)c1cc(Sc2n[nH]c(=O)n2C)nc2ccccc12
InChIInChI=1S/C13H12N6OS/c1-19-12(20)17-18-13(19)21-10-6-8(11(14)15)7-4-2-3-5-9(7)16-10/h2-6H,1H3,(H3,14,15)(H,17,20)
InChIKeyYANKAECXFFLTEP-UHFFFAOYSA-N
XLogP1.09
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide?
The IUPAC name of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide (CID 63884363) is 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide.
What is the SMILES notation for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide?
The canonical SMILES for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide is [H]/N=C(\N)c1cc(Sc2n[nH]c(=O)n2C)nc2ccccc12.
What is the InChIKey of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide?
The InChIKey is YANKAECXFFLTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS/c1-19-12(20)17-18-13(19)21-10-6-8(11(14)15)7-4-2-3-5-9(7)16-10/h2-6H,1H3,(H3,14,15)(H,17,20).
What are the key properties of 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide?
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide has a molecular weight of 300.35 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboximidamide is sourced from PubChem (CID 63884363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).