3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione

C16H17N3OS — CID 101129475

IUPAC3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(COc2cccc3ccccc23)n[nH]c1=S
InChIInChI=1S/C16H17N3OS/c1-2-10-19-15(17-18-16(19)21)11-20-14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,2,10-11H2,1H3,(H,18,21)
InChIKeyQBGIXTIBEOUICT-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.08
Rot. Bonds5

About 3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 101129475) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID101129475
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(COc2cccc3ccccc23)n[nH]c1=S
InChIInChI=1S/C16H17N3OS/c1-2-10-19-15(17-18-16(19)21)11-20-14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,2,10-11H2,1H3,(H,18,21)
InChIKeyQBGIXTIBEOUICT-UHFFFAOYSA-N
XLogP4.08
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.08
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-isoquinolin-1-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389728
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 112602985
3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1092834
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712
3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 3298745
4-ethyl-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole
CID 862872
1-dodecyl-2-(naphthalen-1-yloxymethyl)benzimidazole
CID 16999339
3-[(2,3-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 1092713
4-methyl-3-(naphthalen-1-yloxymethyl)-5-phenyl-1,2,4-triazole
CID 75393112
5-(naphthalen-1-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione
CID 10912191

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 101129475) is 3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(COc2cccc3ccccc23)n[nH]c1=S.
What is the InChIKey of 3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QBGIXTIBEOUICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-2-10-19-15(17-18-16(19)21)11-20-14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,2,10-11H2,1H3,(H,18,21).
What are the key properties of 3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 299.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 101129475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).