[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine

C12H14Cl2N4OS — CID 63315151

IUPAC[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C12H14Cl2N4OS/c1-18-10(7-15)16-17-12(18)20-6-5-19-11-8(13)3-2-4-9(11)14/h2-4H,5-7,15H2,1H3
InChIKeyZJMOVRQUVONBBW-UHFFFAOYSA-N
MW333.24 g/mol
LogP2.75
Rot. Bonds6

About [5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine

[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63315151) has the molecular formula C12H14Cl2N4OS and a molecular weight of 333.24 g/mol. Its IUPAC name is [5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63315151
Molecular FormulaC12H14Cl2N4OS
Molecular Weight333.24 g/mol
Exact Mass332.03
IUPAC Name[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C12H14Cl2N4OS/c1-18-10(7-15)16-17-12(18)20-6-5-19-11-8(13)3-2-4-9(11)14/h2-4H,5-7,15H2,1H3
InChIKeyZJMOVRQUVONBBW-UHFFFAOYSA-N
XLogP2.75
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 63315151) is [5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCCOc1c(Cl)cccc1Cl.
What is the InChIKey of [5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ZJMOVRQUVONBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4OS/c1-18-10(7-15)16-17-12(18)20-6-5-19-11-8(13)3-2-4-9(11)14/h2-4H,5-7,15H2,1H3.
What are the key properties of [5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 333.24 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63315151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).