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

C11H15N5S — CID 115379204

IUPAC3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(N)n[nH]c2=S)cc1N(C)C
InChIInChI=1S/C11H15N5S/c1-7-4-5-8(6-9(7)15(2)3)16-10(12)13-14-11(16)17/h4-6H,1-3H3,(H2,12,13)(H,14,17)
InChIKeyNFZBWHBFACVWKF-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.89
Rot. Bonds2

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

3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 115379204) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID115379204
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC Name3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(N)n[nH]c2=S)cc1N(C)C
InChIInChI=1S/C11H15N5S/c1-7-4-5-8(6-9(7)15(2)3)16-10(12)13-14-11(16)17/h4-6H,1-3H3,(H2,12,13)(H,14,17)
InChIKeyNFZBWHBFACVWKF-UHFFFAOYSA-N
XLogP1.89
TPSA62.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 64571300
3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 81260125
6-bromo-3-[3-(dimethylamino)-4-methylphenyl]-1H-benzimidazole-2-thione
CID 115378629
3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 114840887
3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 64571738
3-amino-4-(3-fluoro-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 79046965
4-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile
CID 64571301
3-amino-4-(4-pyrrolidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 64572384
3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 64571294
2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
CID 15921910
4-(3-bromo-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 63334890
4-(3-ethyl-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114250415

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione (CID 115379204) is 3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(N)n[nH]c2=S)cc1N(C)C.
What is the InChIKey of 3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NFZBWHBFACVWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S/c1-7-4-5-8(6-9(7)15(2)3)16-10(12)13-14-11(16)17/h4-6H,1-3H3,(H2,12,13)(H,14,17).
What are the key properties of 3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 249.34 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(dimethylamino)-4-methylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115379204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).