4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione

C9H11N5S — CID 11694255

IUPAC4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione
SMILESCN(c1ccccc1)c1n[nH]c(=S)n1N
InChIInChI=1S/C9H11N5S/c1-13(7-5-3-2-4-6-7)8-11-12-9(15)14(8)10/h2-6H,10H2,1H3,(H,12,15)
InChIKeyJOKZLAKTTOIXCE-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.42
Rot. Bonds2

About 4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione

4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione (PubChem CID 11694255) has the molecular formula C9H11N5S and a molecular weight of 221.29 g/mol. Its IUPAC name is 4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione
PubChem CID11694255
Molecular FormulaC9H11N5S
Molecular Weight221.29 g/mol
Exact Mass221.07
IUPAC Name4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione
SMILESCN(c1ccccc1)c1n[nH]c(=S)n1N
InChIInChI=1S/C9H11N5S/c1-13(7-5-3-2-4-6-7)8-11-12-9(15)14(8)10/h2-6H,10H2,1H3,(H,12,15)
InChIKeyJOKZLAKTTOIXCE-UHFFFAOYSA-N
XLogP1.42
TPSA62.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.42
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

4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 14571966
3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 43424301
4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione
CID 150493806
4-amino-3-[(2R)-2-phenylpropyl]-1H-1,2,4-triazole-5-thione
CID 2478603
4-amino-3-[(R)-hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 713131
3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 61427448
4-N-methyl-4-N-phenyl-1H-pyrazole-4,5-diamine
CID 82234896
4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 177452260
3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645277
4-amino-3-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 847810
4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione
CID 45034798
ethane;bis(N-methyl-N-phenylaniline)
CID 160716887

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione (CID 11694255) is 4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione is CN(c1ccccc1)c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione?
The InChIKey is JOKZLAKTTOIXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S/c1-13(7-5-3-2-4-6-7)8-11-12-9(15)14(8)10/h2-6H,10H2,1H3,(H,12,15).
What are the key properties of 4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione?
4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione has a molecular weight of 221.29 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11694255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).