3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C12H14ClN3OS — CID 18283071

IUPAC3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(COc2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C12H14ClN3OS/c1-8(2)16-11(14-15-12(16)18)7-17-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKeyGOUAPQSVDRVEON-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.75
Rot. Bonds4

About 3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 18283071) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID18283071
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(COc2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C12H14ClN3OS/c1-8(2)16-11(14-15-12(16)18)7-17-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKeyGOUAPQSVDRVEON-UHFFFAOYSA-N
XLogP3.75
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 18283071) is 3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(COc2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GOUAPQSVDRVEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-8(2)16-11(14-15-12(16)18)7-17-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3,(H,15,18).
What are the key properties of 3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 283.78 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18283071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).