3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione

C11H21N3OS — CID 115569080

IUPAC3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCn1c(CO)n[nH]c1=S
InChIInChI=1S/C11H21N3OS/c1-2-3-4-5-6-7-8-14-10(9-15)12-13-11(14)16/h15H,2-9H2,1H3,(H,13,16)
InChIKeyFDGPPIBFMGGROK-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.79
Rot. Bonds8

About 3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione

3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione (PubChem CID 115569080) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
PubChem CID115569080
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCn1c(CO)n[nH]c1=S
InChIInChI=1S/C11H21N3OS/c1-2-3-4-5-6-7-8-14-10(9-15)12-13-11(14)16/h15H,2-9H2,1H3,(H,13,16)
InChIKeyFDGPPIBFMGGROK-UHFFFAOYSA-N
XLogP2.79
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
CID 107816818
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
3-amino-4-octyl-1H-1,2,4-triazole-5-thione
CID 115565045
3-[3,5-bis(4-nonyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pentyl]-4-nonyl-1H-1,2,4-triazole-5-thione
CID 58836257
4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 113481154
4-[3-(diethylamino)propyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 29073215
3-hexyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66148243
3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione
CID 63958853
4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29071478
N,N-diethyl-3-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 113411569
3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione
CID 14448175
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione (CID 115569080) is 3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione is CCCCCCCCn1c(CO)n[nH]c1=S.
What is the InChIKey of 3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FDGPPIBFMGGROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-2-3-4-5-6-7-8-14-10(9-15)12-13-11(14)16/h15H,2-9H2,1H3,(H,13,16).
What are the key properties of 3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione?
3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione has a molecular weight of 243.38 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115569080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).