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

C13H14ClN3OS — CID 916373

IUPAC3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2ccc(Cl)cc2C)n[nH]c1=S
InChIInChI=1S/C13H14ClN3OS/c1-3-6-17-12(15-16-13(17)19)8-18-11-5-4-10(14)7-9(11)2/h3-5,7H,1,6,8H2,2H3,(H,16,19)
InChIKeyNBZQHSIMJLTMAX-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.67
Rot. Bonds5

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

3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 916373) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID916373
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(COc2ccc(Cl)cc2C)n[nH]c1=S
InChIInChI=1S/C13H14ClN3OS/c1-3-6-17-12(15-16-13(17)19)8-18-11-5-4-10(14)7-9(11)2/h3-5,7H,1,6,8H2,2H3,(H,16,19)
InChIKeyNBZQHSIMJLTMAX-UHFFFAOYSA-N
XLogP3.67
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.67
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

5-(4-chlorophenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 764372
4-benzyl-5-[(3-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 845209
5-(5-chloro-2-methoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 701674
4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 756974
4-butyl-5-(5-chloro-2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2210728
5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 2383099
4-methyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
CID 685407
4-allyl-5-(5-chloro-2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701684
4-benzyl-5-(4-chlorophenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 863272
3-[1-(4-chlorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2818260
5-[1-(4-chlorophenoxy)ethyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2818267
US11352330, Example A29
CID 126650331

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 916373) is 3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(COc2ccc(Cl)cc2C)n[nH]c1=S.
What is the InChIKey of 3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NBZQHSIMJLTMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-3-6-17-12(15-16-13(17)19)8-18-11-5-4-10(14)7-9(11)2/h3-5,7H,1,6,8H2,2H3,(H,16,19).
What are the key properties of 3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 295.80 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 916373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).