4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

C14H19N3OS — CID 3298745

IUPAC4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCn1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C14H19N3OS/c1-11(2)8-9-17-13(15-16-14(17)19)10-18-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,19)
InChIKeySSXZGMOCHMKNCC-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.57
Rot. Bonds6

About 4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3298745) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID3298745
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCn1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C14H19N3OS/c1-11(2)8-9-17-13(15-16-14(17)19)10-18-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,19)
InChIKeySSXZGMOCHMKNCC-UHFFFAOYSA-N
XLogP3.57
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 3298745) is 4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is CC(C)CCn1c(COc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SSXZGMOCHMKNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-11(2)8-9-17-13(15-16-14(17)19)10-18-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,19).
What are the key properties of 4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3298745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).