3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one

C12H13N3OS2 — CID 166222464

IUPAC3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSC2CCSc3ccccc32)[nH]1
InChIInChI=1S/C12H13N3OS2/c16-12-13-11(14-15-12)7-18-10-5-6-17-9-4-2-1-3-8(9)10/h1-4,10H,5-7H2,(H2,13,14,15,16)
InChIKeyBFMPDJNGMCAOMC-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.57
Rot. Bonds3

About 3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 166222464) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID166222464
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSC2CCSc3ccccc32)[nH]1
InChIInChI=1S/C12H13N3OS2/c16-12-13-11(14-15-12)7-18-10-5-6-17-9-4-2-1-3-8(9)10/h1-4,10H,5-7H2,(H2,13,14,15,16)
InChIKeyBFMPDJNGMCAOMC-UHFFFAOYSA-N
XLogP2.57
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 166222464) is 3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CSC2CCSc3ccccc32)[nH]1.
What is the InChIKey of 3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is BFMPDJNGMCAOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c16-12-13-11(14-15-12)7-18-10-5-6-17-9-4-2-1-3-8(9)10/h1-4,10H,5-7H2,(H2,13,14,15,16).
What are the key properties of 3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 279.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-thiochromen-4-ylsulfanylmethyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 166222464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).