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

C7H6BrN5S — CID 107519542

IUPAC4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ncccc2Br)n[nH]c1=S
InChIInChI=1S/C7H6BrN5S/c8-4-2-1-3-10-5(4)6-11-12-7(14)13(6)9/h1-3H,9H2,(H,12,14)
InChIKeyLIWDRVIELQJNPD-UHFFFAOYSA-N
MW272.13 g/mol
LogP1.48
Rot. Bonds1

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

4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione (PubChem CID 107519542) has the molecular formula C7H6BrN5S and a molecular weight of 272.13 g/mol. Its IUPAC name is 4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione
PubChem CID107519542
Molecular FormulaC7H6BrN5S
Molecular Weight272.13 g/mol
Exact Mass270.95
IUPAC Name4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ncccc2Br)n[nH]c1=S
InChIInChI=1S/C7H6BrN5S/c8-4-2-1-3-10-5(4)6-11-12-7(14)13(6)9/h1-3H,9H2,(H,12,14)
InChIKeyLIWDRVIELQJNPD-UHFFFAOYSA-N
XLogP1.48
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 51.48
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

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CID 3118950
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CID 62876398
4-amino-3-(3-methylquinoxalin-2-yl)-1H-1,2,4-triazole-5-thione
CID 45034798
4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione
CID 10998218
4-(2,6-dibromophenyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 107601204
4-amino-3-(2-bromo-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 59052418
3-(3-methyl-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115389996
4-amino-3-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 14571966
4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 64950878
4-amino-3-(4-fluoronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
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3-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile
CID 46895540
4-amino-3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 69058666

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione (CID 107519542) is 4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2ncccc2Br)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LIWDRVIELQJNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN5S/c8-4-2-1-3-10-5(4)6-11-12-7(14)13(6)9/h1-3H,9H2,(H,12,14).
What are the key properties of 4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 272.13 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-bromo-2-pyridinyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107519542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).