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

C14H19N5S — CID 150493806

IUPAC4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione
SMILESCN(C)C(=CCCc1n[nH]c(=S)n1N)c1ccccc1
InChIInChI=1S/C14H19N5S/c1-18(2)12(11-7-4-3-5-8-11)9-6-10-13-16-17-14(20)19(13)15/h3-5,7-9H,6,10,15H2,1-2H3,(H,17,20)
InChIKeyHWIWIPROHSFCOY-UHFFFAOYSA-N
MW289.41 g/mol
LogP2.19
Rot. Bonds5

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

4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione (PubChem CID 150493806) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is 4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione
PubChem CID150493806
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC Name4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione
SMILESCN(C)C(=CCCc1n[nH]c(=S)n1N)c1ccccc1
InChIInChI=1S/C14H19N5S/c1-18(2)12(11-7-4-3-5-8-11)9-6-10-13-16-17-14(20)19(13)15/h3-5,7-9H,6,10,15H2,1-2H3,(H,17,20)
InChIKeyHWIWIPROHSFCOY-UHFFFAOYSA-N
XLogP2.19
TPSA62.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione (CID 150493806) is 4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione is CN(C)C(=CCCc1n[nH]c(=S)n1N)c1ccccc1.
What is the InChIKey of 4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HWIWIPROHSFCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S/c1-18(2)12(11-7-4-3-5-8-11)9-6-10-13-16-17-14(20)19(13)15/h3-5,7-9H,6,10,15H2,1-2H3,(H,17,20).
What are the key properties of 4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 289.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 150493806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).