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

C8H7ClN4S — CID 3968995

IUPAC3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClN4S/c9-5-1-3-6(4-2-5)13-7(10)11-12-8(13)14/h1-4H,(H2,10,11)(H,12,14)
InChIKeyLFTXQTWZJPQRJA-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.17
Rot. Bonds1

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

3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3968995) has the molecular formula C8H7ClN4S and a molecular weight of 226.69 g/mol. Its IUPAC name is 3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3968995
Molecular FormulaC8H7ClN4S
Molecular Weight226.69 g/mol
Exact Mass226.01
IUPAC Name3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClN4S/c9-5-1-3-6(4-2-5)13-7(10)11-12-8(13)14/h1-4H,(H2,10,11)(H,12,14)
InChIKeyLFTXQTWZJPQRJA-UHFFFAOYSA-N
XLogP2.17
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Chlorophenyl-2-thiourea
CID 735843
4-(4-Chlorophenyl)-3-thiosemicarbazide
CID 706988
5-(4-Chloroanilino)-1,3,4-thiadiazole-2(3H)-thione
CID 2730993
5-[(3-Chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 4962085
5-Amino-4-phenyl-4H-(1,2,4)triazole-3-thiol
CID 786455
Mls000757179
CID 3919021
4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951873
1-(4-Chlorophenyl)tetrazole-2-thione
CID 1072909
4-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 822882
4-(4-chlorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-ol
CID 2743298
4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 4994562
4-Phenyl-4H-1,2,4-triazole-3-thiol
CID 786454

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 3968995) is 3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LFTXQTWZJPQRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4S/c9-5-1-3-6(4-2-5)13-7(10)11-12-8(13)14/h1-4H,(H2,10,11)(H,12,14).
What are the key properties of 3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 226.69 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3968995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).