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

C14H16N6S — CID 79234048

IUPAC3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)c(C)c1Cn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C14H16N6S/c1-9-11(10(2)19(3)18-9)8-20-13(16-17-14(20)21)12-6-4-5-7-15-12/h4-7H,8H2,1-3H3,(H,17,21)
InChIKeyIFECRJZURVYXFD-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.40
Rot. Bonds3

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

3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 79234048) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID79234048
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(C)c(C)c1Cn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C14H16N6S/c1-9-11(10(2)19(3)18-9)8-20-13(16-17-14(20)21)12-6-4-5-7-15-12/h4-7H,8H2,1-3H3,(H,17,21)
InChIKeyIFECRJZURVYXFD-UHFFFAOYSA-N
XLogP2.40
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 79234048) is 3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1nn(C)c(C)c1Cn1c(-c2ccccn2)n[nH]c1=S.
What is the InChIKey of 3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is IFECRJZURVYXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-9-11(10(2)19(3)18-9)8-20-13(16-17-14(20)21)12-6-4-5-7-15-12/h4-7H,8H2,1-3H3,(H,17,21).
What are the key properties of 3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione?
3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 300.39 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79234048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).