3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C14H17N3S2 — CID 2980875

IUPAC3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CCSCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C14H17N3S2/c1-2-9-17-13(15-16-14(17)18)8-10-19-11-12-6-4-3-5-7-12/h2-7H,1,8-11H2,(H,16,18)
InChIKeyJDSDZCCZMGTYQG-UHFFFAOYSA-N
MW291.45 g/mol
LogP3.60
Rot. Bonds7

About 3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 2980875) has the molecular formula C14H17N3S2 and a molecular weight of 291.45 g/mol. Its IUPAC name is 3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID2980875
Molecular FormulaC14H17N3S2
Molecular Weight291.45 g/mol
Exact Mass291.09
IUPAC Name3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CCSCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C14H17N3S2/c1-2-9-17-13(15-16-14(17)18)8-10-19-11-12-6-4-3-5-7-12/h2-7H,1,8-11H2,(H,16,18)
InChIKeyJDSDZCCZMGTYQG-UHFFFAOYSA-N
XLogP3.60
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 2980875) is 3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(CCSCc2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JDSDZCCZMGTYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S2/c1-2-9-17-13(15-16-14(17)18)8-10-19-11-12-6-4-3-5-7-12/h2-7H,1,8-11H2,(H,16,18).
What are the key properties of 3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 291.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylsulfanylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2980875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).