3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

C13H13N5OS — CID 135445407

IUPAC3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1nc2ccccc2nc1CSCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C13H13N5OS/c1-8-11(6-20-7-12-16-13(19)18-17-12)15-10-5-3-2-4-9(10)14-8/h2-5H,6-7H2,1H3,(H2,16,17,18,19)
InChIKeyQBLWVHMBZWOBEV-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.78
Rot. Bonds4

About 3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135445407) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135445407
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1nc2ccccc2nc1CSCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C13H13N5OS/c1-8-11(6-20-7-12-16-13(19)18-17-12)15-10-5-3-2-4-9(10)14-8/h2-5H,6-7H2,1H3,(H2,16,17,18,19)
InChIKeyQBLWVHMBZWOBEV-UHFFFAOYSA-N
XLogP1.78
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135445407) is 3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1nc2ccccc2nc1CSCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is QBLWVHMBZWOBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-8-11(6-20-7-12-16-13(19)18-17-12)15-10-5-3-2-4-9(10)14-8/h2-5H,6-7H2,1H3,(H2,16,17,18,19).
What are the key properties of 3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 287.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135445407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).