4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

C13H11N5S — CID 63327307

IUPAC4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccncc1-n1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C13H11N5S/c1-9-5-7-14-8-11(9)18-12(16-17-13(18)19)10-4-2-3-6-15-10/h2-8H,1H3,(H,17,19)
InChIKeyPPIAMOCAYKYAKU-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.70
Rot. Bonds2

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

4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 63327307) has the molecular formula C13H11N5S and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID63327307
Molecular FormulaC13H11N5S
Molecular Weight269.33 g/mol
Exact Mass269.07
IUPAC Name4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccncc1-n1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C13H11N5S/c1-9-5-7-14-8-11(9)18-12(16-17-13(18)19)10-4-2-3-6-15-10/h2-8H,1H3,(H,17,19)
InChIKeyPPIAMOCAYKYAKU-UHFFFAOYSA-N
XLogP2.70
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.70
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-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 63327307) is 4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is Cc1ccncc1-n1c(-c2ccccn2)n[nH]c1=S.
What is the InChIKey of 4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PPIAMOCAYKYAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5S/c1-9-5-7-14-8-11(9)18-12(16-17-13(18)19)10-4-2-3-6-15-10/h2-8H,1H3,(H,17,19).
What are the key properties of 4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-pyridinyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63327307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).