3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione

C13H16N4S — CID 170921885

IUPAC3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
SMILESC=CCN1C(=S)N=NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C13H16N4S/c1-4-9-17-12(14-15-13(17)18)10-5-7-11(8-6-10)16(2)3/h4-8,12H,1,9H2,2-3H3
InChIKeyNTTZXQQOJIQRAL-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.99
Rot. Bonds4

About 3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione

3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione (PubChem CID 170921885) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
PubChem CID170921885
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
SMILESC=CCN1C(=S)N=NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C13H16N4S/c1-4-9-17-12(14-15-13(17)18)10-5-7-11(8-6-10)16(2)3/h4-8,12H,1,9H2,2-3H3
InChIKeyNTTZXQQOJIQRAL-UHFFFAOYSA-N
XLogP2.99
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione (CID 170921885) is 3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione is C=CCN1C(=S)N=NC1c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The InChIKey is NTTZXQQOJIQRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-4-9-17-12(14-15-13(17)18)10-5-7-11(8-6-10)16(2)3/h4-8,12H,1,9H2,2-3H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione has a molecular weight of 260.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-4-prop-2-enyl-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170921885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).