3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine

C17H17ClN4O2S — CID 16509746

IUPAC3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SCCOc2cccc(Cl)c2)n1N
InChIInChI=1S/C17H17ClN4O2S/c1-23-15-8-3-2-7-14(15)16-20-21-17(22(16)19)25-10-9-24-13-6-4-5-12(18)11-13/h2-8,11H,9-10,19H2,1H3
InChIKeySNEPPKOAFMIQSB-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.49
Rot. Bonds7

About 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine

3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 16509746) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID16509746
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SCCOc2cccc(Cl)c2)n1N
InChIInChI=1S/C17H17ClN4O2S/c1-23-15-8-3-2-7-14(15)16-20-21-17(22(16)19)25-10-9-24-13-6-4-5-12(18)11-13/h2-8,11H,9-10,19H2,1H3
InChIKeySNEPPKOAFMIQSB-UHFFFAOYSA-N
XLogP3.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 4790340
3-(2-methoxyethylsulfanyl)-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 27909736
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 16544682
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31651123
3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 7915668
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 7955042
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 16541076
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 35790440
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
CID 41423540
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 2398878

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine (CID 16509746) is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine is COc1ccccc1-c1nnc(SCCOc2cccc(Cl)c2)n1N.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is SNEPPKOAFMIQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-23-15-8-3-2-7-14(15)16-20-21-17(22(16)19)25-10-9-24-13-6-4-5-12(18)11-13/h2-8,11H,9-10,19H2,1H3.
What are the key properties of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 376.87 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 16509746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).