3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one

C9H9N3OS — CID 135789816

IUPAC3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccccc2)[nH]1
InChIInChI=1S/C9H9N3OS/c13-8-10-9(12-11-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13)
InChIKeyXOLVXBSCXULQJM-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.39
Rot. Bonds3

About 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one

3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135789816) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135789816
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccccc2)[nH]1
InChIInChI=1S/C9H9N3OS/c13-8-10-9(12-11-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13)
InChIKeyXOLVXBSCXULQJM-UHFFFAOYSA-N
XLogP1.39
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Benzylsulfinyl-1,4-dihydro-1,2,4-triazol-5-one
CID 136135818
3-Benzylsulfonyl-1,4-dihydro-1,2,4-triazol-5-one
CID 136135819
4-amino-5-(benzylthio)-4H-1,2,4-triazole-3-thiol
CID 2546269
4-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47124428
3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 47106386
3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 47106419
3-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 47106431
4-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47106468
5-{[(2-fluorobenzyl)thio]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 135923776
3-[(6-fluoro-2,3-dihydro-1H-inden-1-yl)sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136537021
3-[1-(2,5-Difluorophenyl)ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136537041
3-[[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]sulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136702207

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (CID 135789816) is 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2ccccc2)[nH]1.
What is the InChIKey of 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is XOLVXBSCXULQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c13-8-10-9(12-11-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13).
What are the key properties of 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 207.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135789816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).