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

C11H14N4S — CID 115389734

IUPAC4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(Cc2cccnc2)n[nH]c1=S
InChIInChI=1S/C11H14N4S/c1-2-6-15-10(13-14-11(15)16)7-9-4-3-5-12-8-9/h3-5,8H,2,6-7H2,1H3,(H,14,16)
InChIKeyPMRTXFGWFBKIJT-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.34
Rot. Bonds4

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

4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115389734) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115389734
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(Cc2cccnc2)n[nH]c1=S
InChIInChI=1S/C11H14N4S/c1-2-6-15-10(13-14-11(15)16)7-9-4-3-5-12-8-9/h3-5,8H,2,6-7H2,1H3,(H,14,16)
InChIKeyPMRTXFGWFBKIJT-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
4-propyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82422652
4-ethyl-3-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115389671
3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
CID 60913610
N-cyclopropyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 51073660
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
1-propyl-4-(2-pyridin-3-ylethyl)piperazine
CID 171561190
3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 101129475
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 112602985
3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]pyridine
CID 114289848

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 115389734) is 4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione is CCCn1c(Cc2cccnc2)n[nH]c1=S.
What is the InChIKey of 4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PMRTXFGWFBKIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-2-6-15-10(13-14-11(15)16)7-9-4-3-5-12-8-9/h3-5,8H,2,6-7H2,1H3,(H,14,16).
What are the key properties of 4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 234.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).