3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C14H17N3OS — CID 956147

IUPAC3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2c(C)cccc2C)n[nH]c1=S
InChIInChI=1S/C14H17N3OS/c1-4-8-17-12(15-16-14(17)19)9-18-13-10(2)6-5-7-11(13)3/h4-7H,1,8-9H2,2-3H3,(H,16,19)
InChIKeyNBRXYPZLJOTPCB-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.32
Rot. Bonds5

About 3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 956147) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID956147
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2c(C)cccc2C)n[nH]c1=S
InChIInChI=1S/C14H17N3OS/c1-4-8-17-12(15-16-14(17)19)9-18-13-10(2)6-5-7-11(13)3/h4-7H,1,8-9H2,2-3H3,(H,16,19)
InChIKeyNBRXYPZLJOTPCB-UHFFFAOYSA-N
XLogP3.32
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 956147) is 3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(COc2c(C)cccc2C)n[nH]c1=S.
What is the InChIKey of 3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NBRXYPZLJOTPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-4-8-17-12(15-16-14(17)19)9-18-13-10(2)6-5-7-11(13)3/h4-7H,1,8-9H2,2-3H3,(H,16,19).
What are the key properties of 3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 275.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 956147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).