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

C10H11N3OS — CID 772811

IUPAC4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)7-14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15)
InChIKeyILRFPLXLFVASAY-UHFFFAOYSA-N
MW221.29 g/mol
LogP2.06
Rot. Bonds3

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

4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 772811) has the molecular formula C10H11N3OS and a molecular weight of 221.29 g/mol. Its IUPAC name is 4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID772811
Molecular FormulaC10H11N3OS
Molecular Weight221.29 g/mol
Exact Mass221.06
IUPAC Name4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCn1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)7-14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15)
InChIKeyILRFPLXLFVASAY-UHFFFAOYSA-N
XLogP2.06
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.06
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

4-Amino-2,4-dihydro-5-[(4-methoxyphenoxy)methyl]-3H-1,2,4-triazole-3-thione
CID 2374148
4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 2821484
4-Amino-5-((4-chlorophenoxy)methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2546244
4-Amino-2,4-dihydro-5-(phenoxymethyl)-3H-1,2,4-triazole-3-thione
CID 821638
3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one
CID 56973
4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 756974
4-cyclohexyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
CID 879174
4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 3298745
4-methyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 685407
4-amino-5-[(4-ethoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 40538649
3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2818260
4-amino-5-[(4-fluorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 902459

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 772811) is 4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is Cn1c(COc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ILRFPLXLFVASAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-13-9(11-12-10(13)15)7-14-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15).
What are the key properties of 4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 221.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 772811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).