4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione

C12H14N4OS — CID 2214619

IUPAC4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1cccc(CNn2cn[nH]c2=S)c1
InChIInChI=1S/C12H14N4OS/c1-2-6-17-11-5-3-4-10(7-11)8-14-16-9-13-15-12(16)18/h2-5,7,9,14H,1,6,8H2,(H,15,18)
InChIKeyTWWWOTQGWWUONC-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.25
Rot. Bonds6

About 4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione

4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 2214619) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID2214619
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1cccc(CNn2cn[nH]c2=S)c1
InChIInChI=1S/C12H14N4OS/c1-2-6-17-11-5-3-4-10(7-11)8-14-16-9-13-15-12(16)18/h2-5,7,9,14H,1,6,8H2,(H,15,18)
InChIKeyTWWWOTQGWWUONC-UHFFFAOYSA-N
XLogP2.25
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 2214619) is 4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is C=CCOc1cccc(CNn2cn[nH]c2=S)c1.
What is the InChIKey of 4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is TWWWOTQGWWUONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-2-6-17-11-5-3-4-10(7-11)8-14-16-9-13-15-12(16)18/h2-5,7,9,14H,1,6,8H2,(H,15,18).
What are the key properties of 4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 262.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2214619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).