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

C12H11Cl2N3OS — CID 916247

IUPAC3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C12H11Cl2N3OS/c1-2-5-17-11(15-16-12(17)19)7-18-10-4-3-8(13)6-9(10)14/h2-4,6H,1,5,7H2,(H,16,19)
InChIKeyPKODNQAVENEOML-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.01
Rot. Bonds5

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

3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 916247) has the molecular formula C12H11Cl2N3OS and a molecular weight of 316.21 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID916247
Molecular FormulaC12H11Cl2N3OS
Molecular Weight316.21 g/mol
Exact Mass315.00
IUPAC Name3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C12H11Cl2N3OS/c1-2-5-17-11(15-16-12(17)19)7-18-10-4-3-8(13)6-9(10)14/h2-4,6H,1,5,7H2,(H,16,19)
InChIKeyPKODNQAVENEOML-UHFFFAOYSA-N
XLogP4.01
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.01
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-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 916247) is 3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(COc2ccc(Cl)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PKODNQAVENEOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3OS/c1-2-5-17-11(15-16-12(17)19)7-18-10-4-3-8(13)6-9(10)14/h2-4,6H,1,5,7H2,(H,16,19).
What are the key properties of 3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 316.21 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 916247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).