3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole

C13H14ClN3OS — CID 78763809

IUPAC3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(COc2ccc(Cl)cc2)n1C
InChIInChI=1S/C13H14ClN3OS/c1-3-8-19-13-16-15-12(17(13)2)9-18-11-6-4-10(14)5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyVUPXMKKYZJMGEL-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.33
Rot. Bonds6

About 3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole

3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 78763809) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID78763809
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(COc2ccc(Cl)cc2)n1C
InChIInChI=1S/C13H14ClN3OS/c1-3-8-19-13-16-15-12(17(13)2)9-18-11-6-4-10(14)5-7-11/h3-7H,1,8-9H2,2H3
InChIKeyVUPXMKKYZJMGEL-UHFFFAOYSA-N
XLogP3.33
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2663324
3-[(4-chlorophenoxy)methyl]-5-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2060557
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4819120
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1163679
3-[(4-chlorophenoxy)methyl]-5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 112785222
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 4819782
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112785226
3-[(4-chlorophenoxy)methyl]-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 78764555
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42976688

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 78763809) is 3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(COc2ccc(Cl)cc2)n1C.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is VUPXMKKYZJMGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-3-8-19-13-16-15-12(17(13)2)9-18-11-6-4-10(14)5-7-11/h3-7H,1,8-9H2,2H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 295.80 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 78763809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).