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

C13H15N3OS — CID 764362

IUPAC4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESC=C(C)Cn1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H15N3OS/c1-10(2)8-16-12(14-15-13(16)18)9-17-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,15,18)
InChIKeyTXNWUQMHKIYXJK-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.10
Rot. Bonds5

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

4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 764362) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID764362
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESC=C(C)Cn1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H15N3OS/c1-10(2)8-16-12(14-15-13(16)18)9-17-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,15,18)
InChIKeyTXNWUQMHKIYXJK-UHFFFAOYSA-N
XLogP3.10
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 668741
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-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 702854
4-Amino-2,4-dihydro-5-(phenoxymethyl)-3H-1,2,4-triazole-3-thione
CID 821638
4-methyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 772811
3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one
CID 56973
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945
4-benzyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 802658
4-benzyl-5-(4-ethylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 863273
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 764362) is 4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is C=C(C)Cn1c(COc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is TXNWUQMHKIYXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-10(2)8-16-12(14-15-13(16)18)9-17-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,15,18).
What are the key properties of 4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 261.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).