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

C12H15N3OS2 — CID 175500580

IUPAC5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCC(Oc1ccccc1)SCc1nc(=S)[nH][nH]1
InChIInChI=1S/C12H15N3OS2/c1-2-11(16-9-6-4-3-5-7-9)18-8-10-13-12(17)15-14-10/h3-7,11H,2,8H2,1H3,(H2,13,14,15,17)
InChIKeyRRLNCNHQFIKOFF-UHFFFAOYSA-N
MW281.41 g/mol
LogP3.52
Rot. Bonds6

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

5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 175500580) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID175500580
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCC(Oc1ccccc1)SCc1nc(=S)[nH][nH]1
InChIInChI=1S/C12H15N3OS2/c1-2-11(16-9-6-4-3-5-7-9)18-8-10-13-12(17)15-14-10/h3-7,11H,2,8H2,1H3,(H2,13,14,15,17)
InChIKeyRRLNCNHQFIKOFF-UHFFFAOYSA-N
XLogP3.52
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(3-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 170565292
5-(anilinomethyl)-1,2-dihydro-1,2,4-triazole-3-thione;ethane
CID 142424158
5-[2-(3,4-dimethoxyphenoxy)ethylsulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 170565173
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82422727
ethylsulfanyl(phenoxy)methanethiol
CID 163994209
ethoxybenzene;ethoxyethane
CID 67764259
1-ethenoxypropoxybenzene
CID 20548165
6-(2-hydroxy-3-phenoxypropyl)sulfanyl-1H-1,3,5-triazine-2,4-dithione
CID 118963290
5-[3-(4-ethylphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 95458190
(2R)-1-(3-phenoxypropoxy)butan-2-ol
CID 158011713
5-[(2-ethyl-3-phenoxypentyl)sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
CID 170565185

Frequently Asked Questions

What is the IUPAC name of 5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 175500580) is 5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione is CCC(Oc1ccccc1)SCc1nc(=S)[nH][nH]1.
What is the InChIKey of 5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is RRLNCNHQFIKOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-2-11(16-9-6-4-3-5-7-9)18-8-10-13-12(17)15-14-10/h3-7,11H,2,8H2,1H3,(H2,13,14,15,17).
What are the key properties of 5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 281.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenoxypropylsulfanylmethyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 175500580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).