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

C13H16Cl2N4OS — CID 65294256

IUPAC2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCCOc2ccc(Cl)cc2Cl)n1CCN
InChIInChI=1S/C13H16Cl2N4OS/c1-9-17-18-13(19(9)5-4-16)21-7-6-20-12-3-2-10(14)8-11(12)15/h2-3,8H,4-7,16H2,1H3
InChIKeyLSABXDLLNUVYKG-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.02
Rot. Bonds7

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

2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine (PubChem CID 65294256) has the molecular formula C13H16Cl2N4OS and a molecular weight of 347.27 g/mol. Its IUPAC name is 2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
PubChem CID65294256
Molecular FormulaC13H16Cl2N4OS
Molecular Weight347.27 g/mol
Exact Mass346.04
IUPAC Name2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCCOc2ccc(Cl)cc2Cl)n1CCN
InChIInChI=1S/C13H16Cl2N4OS/c1-9-17-18-13(19(9)5-4-16)21-7-6-20-12-3-2-10(14)8-11(12)15/h2-3,8H,4-7,16H2,1H3
InChIKeyLSABXDLLNUVYKG-UHFFFAOYSA-N
XLogP3.02
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.02
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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Related Compounds

2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 7273058
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78759379
2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 106453357
2-[3-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79222820
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole
CID 2414671
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]pyridin-3-amine
CID 43300675
4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 112785571
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-phenylimidazol-1-amine
CID 7225358
4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline
CID 79141281
2-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294653
5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1,3-thiazol-2-amine
CID 43250190

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine (CID 65294256) is 2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine is Cc1nnc(SCCOc2ccc(Cl)cc2Cl)n1CCN.
What is the InChIKey of 2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is LSABXDLLNUVYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4OS/c1-9-17-18-13(19(9)5-4-16)21-7-6-20-12-3-2-10(14)8-11(12)15/h2-3,8H,4-7,16H2,1H3.
What are the key properties of 2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 347.27 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 65294256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).