4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C15H13BrN4OS — CID 35399696

IUPAC4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cn2c(-c3cccnc3)n[nH]c2=S)cc1Br
InChIInChI=1S/C15H13BrN4OS/c1-21-13-5-4-10(7-12(13)16)9-20-14(18-19-15(20)22)11-3-2-6-17-8-11/h2-8H,9H2,1H3,(H,19,22)
InChIKeyAVCGJNAEBVSLGB-UHFFFAOYSA-N
MW377.27 g/mol
LogP3.82
Rot. Bonds4

About 4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 35399696) has the molecular formula C15H13BrN4OS and a molecular weight of 377.27 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID35399696
Molecular FormulaC15H13BrN4OS
Molecular Weight377.27 g/mol
Exact Mass376.00
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cn2c(-c3cccnc3)n[nH]c2=S)cc1Br
InChIInChI=1S/C15H13BrN4OS/c1-21-13-5-4-10(7-12(13)16)9-20-14(18-19-15(20)22)11-3-2-6-17-8-11/h2-8H,9H2,1H3,(H,19,22)
InChIKeyAVCGJNAEBVSLGB-UHFFFAOYSA-N
XLogP3.82
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 35399696) is 4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is COc1ccc(Cn2c(-c3cccnc3)n[nH]c2=S)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is AVCGJNAEBVSLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4OS/c1-21-13-5-4-10(7-12(13)16)9-20-14(18-19-15(20)22)11-3-2-6-17-8-11/h2-8H,9H2,1H3,(H,19,22).
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 377.27 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 35399696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).