3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione

C12H23N3OS — CID 107816818

IUPAC3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCCCCCn1c(CO)n[nH]c1=S
InChIInChI=1S/C12H23N3OS/c1-10(2)7-5-3-4-6-8-15-11(9-16)13-14-12(15)17/h10,16H,3-9H2,1-2H3,(H,14,17)
InChIKeyLCUOOUHOMNXWTR-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.04
Rot. Bonds8

About 3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione

3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione (PubChem CID 107816818) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
PubChem CID107816818
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCCCCCn1c(CO)n[nH]c1=S
InChIInChI=1S/C12H23N3OS/c1-10(2)7-5-3-4-6-8-15-11(9-16)13-14-12(15)17/h10,16H,3-9H2,1-2H3,(H,14,17)
InChIKeyLCUOOUHOMNXWTR-UHFFFAOYSA-N
XLogP3.04
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.04
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-octyl-1H-1,2,4-triazole-5-thione
CID 115569080
3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
CID 115326337
3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
CID 107816813
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
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
2-[[5-(hydroxymethyl)-4-(5-methylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113287658
4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 63002641
4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 3298745
3-(methylaminomethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 83880781
4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
CID 115326344
6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 107816876
N-(7-methyloctyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 36922439

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione (CID 107816818) is 3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione is CC(C)CCCCCCn1c(CO)n[nH]c1=S.
What is the InChIKey of 3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LCUOOUHOMNXWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-10(2)7-5-3-4-6-8-15-11(9-16)13-14-12(15)17/h10,16H,3-9H2,1-2H3,(H,14,17).
What are the key properties of 3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione?
3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 257.40 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107816818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).