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

C8H7BrN4S — CID 3118950

IUPAC4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccc(Br)cc2)n[nH]c1=S
InChIInChI=1S/C8H7BrN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKeyIGIGQDMDHXLNRL-UHFFFAOYSA-N
MW271.14 g/mol
LogP2.08
Rot. Bonds1

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

4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3118950) has the molecular formula C8H7BrN4S and a molecular weight of 271.14 g/mol. Its IUPAC name is 4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3118950
Molecular FormulaC8H7BrN4S
Molecular Weight271.14 g/mol
Exact Mass269.96
IUPAC Name4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccc(Br)cc2)n[nH]c1=S
InChIInChI=1S/C8H7BrN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKeyIGIGQDMDHXLNRL-UHFFFAOYSA-N
XLogP2.08
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.08
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-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione
CID 10998218
4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 69058666
4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 917341
4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 107519542
3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 991288
4-[(E)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6864486
4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 59052418
4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 712741
4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 14571966
4-amino-3-(2-phenyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 139229785
4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione
CID 45034798
4-amino-3-(thiadiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 65216106

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione (CID 3118950) is 4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2ccc(Br)cc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IGIGQDMDHXLNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14).
What are the key properties of 4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 271.14 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3118950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).