3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C13H15N3OS — CID 11299966

IUPAC3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CC2CCCO2)n1-c1ccccc1
InChIInChI=1S/C13H15N3OS/c18-13-15-14-12(9-11-7-4-8-17-11)16(13)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,18)
InChIKeyXHPJKRPKYODQFN-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.65
Rot. Bonds3

About 3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 11299966) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID11299966
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CC2CCCO2)n1-c1ccccc1
InChIInChI=1S/C13H15N3OS/c18-13-15-14-12(9-11-7-4-8-17-11)16(13)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,18)
InChIKeyXHPJKRPKYODQFN-UHFFFAOYSA-N
XLogP2.65
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391444
3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391332
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
3-[(3-ethoxycyclobutyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 103164455
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1249463
3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 96580253
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5129956
3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 11299966) is 3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CC2CCCO2)n1-c1ccccc1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XHPJKRPKYODQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c18-13-15-14-12(9-11-7-4-8-17-11)16(13)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,18).
What are the key properties of 3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 261.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11299966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).