4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C13H16N4OS — CID 55227206

IUPAC4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1CC1CCOCC1
InChIInChI=1S/C13H16N4OS/c19-13-16-15-12(11-2-1-5-14-8-11)17(13)9-10-3-6-18-7-4-10/h1-2,5,8,10H,3-4,6-7,9H2,(H,16,19)
InChIKeyFPQZZQDPNKYFSI-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.43
Rot. Bonds3

About 4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 55227206) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID55227206
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1CC1CCOCC1
InChIInChI=1S/C13H16N4OS/c19-13-16-15-12(11-2-1-5-14-8-11)17(13)9-10-3-6-18-7-4-10/h1-2,5,8,10H,3-4,6-7,9H2,(H,16,19)
InChIKeyFPQZZQDPNKYFSI-UHFFFAOYSA-N
XLogP2.43
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.43
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-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 55227206) is 4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1CC1CCOCC1.
What is the InChIKey of 4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FPQZZQDPNKYFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c19-13-16-15-12(11-2-1-5-14-8-11)17(13)9-10-3-6-18-7-4-10/h1-2,5,8,10H,3-4,6-7,9H2,(H,16,19).
What are the key properties of 4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 276.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55227206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).