4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C14H10BrClN4S — CID 104724552

IUPAC4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Br)c(-n2c(-c3ccncc3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C14H10BrClN4S/c1-8-6-10(15)12(7-11(8)16)20-13(18-19-14(20)21)9-2-4-17-5-3-9/h2-7H,1H3,(H,19,21)
InChIKeyIZTPDJUYJYAKJY-UHFFFAOYSA-N
MW381.69 g/mol
LogP4.72
Rot. Bonds2

About 4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 104724552) has the molecular formula C14H10BrClN4S and a molecular weight of 381.69 g/mol. Its IUPAC name is 4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID104724552
Molecular FormulaC14H10BrClN4S
Molecular Weight381.69 g/mol
Exact Mass379.95
IUPAC Name4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Br)c(-n2c(-c3ccncc3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C14H10BrClN4S/c1-8-6-10(15)12(7-11(8)16)20-13(18-19-14(20)21)9-2-4-17-5-3-9/h2-7H,1H3,(H,19,21)
InChIKeyIZTPDJUYJYAKJY-UHFFFAOYSA-N
XLogP4.72
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.69
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 104724552) is 4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is Cc1cc(Br)c(-n2c(-c3ccncc3)n[nH]c2=S)cc1Cl.
What is the InChIKey of 4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is IZTPDJUYJYAKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN4S/c1-8-6-10(15)12(7-11(8)16)20-13(18-19-14(20)21)9-2-4-17-5-3-9/h2-7H,1H3,(H,19,21).
What are the key properties of 4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 381.69 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 104724552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).