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

C11H12ClN3OS — CID 27460639

IUPAC3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](Oc1ccccc1Cl)c1n[nH]c(=S)n1C
InChIInChI=1S/C11H12ClN3OS/c1-7(10-13-14-11(17)15(10)2)16-9-6-4-3-5-8(9)12/h3-7H,1-2H3,(H,14,17)/t7-/m1/s1
InChIKeyPOHYALIYKUTVNP-SSDOTTSWSA-N
MW269.76 g/mol
LogP3.27
Rot. Bonds3

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

3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 27460639) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID27460639
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](Oc1ccccc1Cl)c1n[nH]c(=S)n1C
InChIInChI=1S/C11H12ClN3OS/c1-7(10-13-14-11(17)15(10)2)16-9-6-4-3-5-8(9)12/h3-7H,1-2H3,(H,14,17)/t7-/m1/s1
InChIKeyPOHYALIYKUTVNP-SSDOTTSWSA-N
XLogP3.27
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[(1R)-1-(2-phenylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 6933055
3-[1-(3-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 3872141
4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 3326048
3-[1-(3-bromophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 53263771
3-[(1R)-1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 26871070
3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 779629
4-benzyl-3-[1-(3,4-dichlorophenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 17376790
3-[1-(2-chlorophenoxy)ethyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638508
3-(1-hydroxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 45086158
3-[(1S)-1-(2-phenylphenoxy)ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 6933056
3-(diethoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 20577145
1-chloro-2-propan-2-yloxybenzene;ethane
CID 143368114

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 27460639) is 3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione is C[C@@H](Oc1ccccc1Cl)c1n[nH]c(=S)n1C.
What is the InChIKey of 3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is POHYALIYKUTVNP-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-7(10-13-14-11(17)15(10)2)16-9-6-4-3-5-8(9)12/h3-7H,1-2H3,(H,14,17)/t7-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.76 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 27460639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).