5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione

C11H13N3OS — CID 3854887

IUPAC5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1ccc(C)c(OCc2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C11H13N3OS/c1-7-3-4-8(2)9(5-7)15-6-10-12-11(16)14-13-10/h3-5H,6H2,1-2H3,(H2,12,13,14,16)
InChIKeyDILNEKSYUKIWGV-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.66
Rot. Bonds3

About 5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 3854887) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID3854887
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1ccc(C)c(OCc2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C11H13N3OS/c1-7-3-4-8(2)9(5-7)15-6-10-12-11(16)14-13-10/h3-5H,6H2,1-2H3,(H2,12,13,14,16)
InChIKeyDILNEKSYUKIWGV-UHFFFAOYSA-N
XLogP2.66
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,5-dimethylphenoxy)methyl]-1H-imidazol-5-yl]methanamine
CID 82289277
2-[2-[(2,5-dimethylphenoxy)methyl]-1H-imidazol-5-yl]ethanamine
CID 95457174
[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol
CID 82133754
2-[2-[(2,5-dimethylphenoxy)methyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136743687
(2,5-dimethylphenoxy)methanamine
CID 89376053
1-[(2,5-dimethylphenoxy)methyl]naphthalene
CID 78906369
5-chloro-6-[(2,5-dimethylphenoxy)methyl]-N-ethylpyridin-2-amine
CID 63484940
(2,5-dimethylphenoxy)methanol;ethane
CID 143103425
2-[(2,5-dimethylphenoxy)methyl]pyridin-4-amine
CID 79250809
2-chloro-5-[(2,5-dimethylphenoxy)methyl]-1,3-thiazole
CID 79764612
5-[2-(2,5-dimethylphenoxy)ethyl]-4-methyl-1,3-thiazole
CID 79502670
5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 685779

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 3854887) is 5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is Cc1ccc(C)c(OCc2nc(=S)[nH][nH]2)c1.
What is the InChIKey of 5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is DILNEKSYUKIWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7-3-4-8(2)9(5-7)15-6-10-12-11(16)14-13-10/h3-5H,6H2,1-2H3,(H2,12,13,14,16).
What are the key properties of 5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 235.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 3854887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).