4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C11H14N4S — CID 2219373

IUPAC4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C11H14N4S/c1-2-3-7-15-10(13-14-11(15)16)9-5-4-6-12-8-9/h4-6,8H,2-3,7H2,1H3,(H,14,16)
InChIKeyHKFTWBTUFNVNAK-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.80
Rot. Bonds4

About 4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2219373) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID2219373
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2cccnc2)n[nH]c1=S
InChIInChI=1S/C11H14N4S/c1-2-3-7-15-10(13-14-11(15)16)9-5-4-6-12-8-9/h4-6,8H,2-3,7H2,1H3,(H,14,16)
InChIKeyHKFTWBTUFNVNAK-UHFFFAOYSA-N
XLogP2.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.80
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-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 2219373) is 4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is HKFTWBTUFNVNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-2-3-7-15-10(13-14-11(15)16)9-5-4-6-12-8-9/h4-6,8H,2-3,7H2,1H3,(H,14,16).
What are the key properties of 4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 234.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2219373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).