5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione

C12H15N3OS2 — CID 170565292

IUPAC5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(CSCCCOc2ccccc2)[nH][nH]1
InChIInChI=1S/C12H15N3OS2/c17-12-13-11(14-15-12)9-18-8-4-7-16-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,13,14,15,17)
InChIKeyVFKZQHSCKDRHNW-UHFFFAOYSA-N
MW281.41 g/mol
LogP3.17
Rot. Bonds7

About 5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 170565292) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID170565292
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(CSCCCOc2ccccc2)[nH][nH]1
InChIInChI=1S/C12H15N3OS2/c17-12-13-11(14-15-12)9-18-8-4-7-16-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,13,14,15,17)
InChIKeyVFKZQHSCKDRHNW-UHFFFAOYSA-N
XLogP3.17
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 170565173
5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 175500580
2-(3-phenoxypropylsulfanylmethyl)furan
CID 78846523
2-N-(4-fluorophenyl)-6-(3-phenoxypropylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
CID 17391813
3-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934
3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175500701
3-propan-2-ylsulfanylpropoxybenzene
CID 30619859
N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine
CID 142831072
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
2-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 142831314
5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82422727

Frequently Asked Questions

What is the IUPAC name of 5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 170565292) is 5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(CSCCCOc2ccccc2)[nH][nH]1.
What is the InChIKey of 5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is VFKZQHSCKDRHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c17-12-13-11(14-15-12)9-18-8-4-7-16-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,13,14,15,17).
What are the key properties of 5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 281.41 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 170565292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).