3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione

C10H12N4OS — CID 114701108

IUPAC3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cnccc1Cn1c(CO)n[nH]c1=S
InChIInChI=1S/C10H12N4OS/c1-7-4-11-3-2-8(7)5-14-9(6-15)12-13-10(14)16/h2-4,15H,5-6H2,1H3,(H,13,16)
InChIKeyOUWZEOJSHFBKCC-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.18
Rot. Bonds3

About 3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione

3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 114701108) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID114701108
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cnccc1Cn1c(CO)n[nH]c1=S
InChIInChI=1S/C10H12N4OS/c1-7-4-11-3-2-8(7)5-14-9(6-15)12-13-10(14)16/h2-4,15H,5-6H2,1H3,(H,13,16)
InChIKeyOUWZEOJSHFBKCC-UHFFFAOYSA-N
XLogP1.18
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
CID 114956780
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione
CID 114701494
6-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114701133
6-fluoro-5-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 103592532
1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114701145
3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 15159730
3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114701241
6-bromo-5-fluoro-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114701134
3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
CID 115569080
4-[(1,5-dimethylpyrazol-4-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 106033855
1-[(3-methyl-4-pyridinyl)methyl]imidazolidin-2-one
CID 114702369

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione (CID 114701108) is 3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione is Cc1cnccc1Cn1c(CO)n[nH]c1=S.
What is the InChIKey of 3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is OUWZEOJSHFBKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-7-4-11-3-2-8(7)5-14-9(6-15)12-13-10(14)16/h2-4,15H,5-6H2,1H3,(H,13,16).
What are the key properties of 3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione?
3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 236.30 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114701108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).