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

C9H17N3OS — CID 112602985

IUPAC3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(COC(C)C)n[nH]c1=S
InChIInChI=1S/C9H17N3OS/c1-4-5-12-8(6-13-7(2)3)10-11-9(12)14/h7H,4-6H2,1-3H3,(H,11,14)
InChIKeyLDFUUJYMWJTGLC-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.28
Rot. Bonds5

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

3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 112602985) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID112602985
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(COC(C)C)n[nH]c1=S
InChIInChI=1S/C9H17N3OS/c1-4-5-12-8(6-13-7(2)3)10-11-9(12)14/h7H,4-6H2,1-3H3,(H,11,14)
InChIKeyLDFUUJYMWJTGLC-UHFFFAOYSA-N
XLogP2.28
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.28
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

[5-(propan-2-yloxymethyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 112605944
3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 101129475
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783
3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389780
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389970
3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300083
3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 165462884
4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 3298745
3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
4-(2-methylpropyl)-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208797
4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 113481154
3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
CID 115569080

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 112602985) is 3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(COC(C)C)n[nH]c1=S.
What is the InChIKey of 3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LDFUUJYMWJTGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-4-5-12-8(6-13-7(2)3)10-11-9(12)14/h7H,4-6H2,1-3H3,(H,11,14).
What are the key properties of 3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 215.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 112602985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).