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

C19H21ClN4O2S — CID 31651123

IUPAC3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCc1cc(C)cc(OCc2nnc(SCCOc3cccc(Cl)c3)n2N)c1
InChIInChI=1S/C19H21ClN4O2S/c1-13-8-14(2)10-17(9-13)26-12-18-22-23-19(24(18)21)27-7-6-25-16-5-3-4-15(20)11-16/h3-5,8-11H,6-7,12,21H2,1-2H3
InChIKeyHTZPJXXPDYIXPO-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.01
Rot. Bonds8

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

3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 31651123) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID31651123
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCc1cc(C)cc(OCc2nnc(SCCOc3cccc(Cl)c3)n2N)c1
InChIInChI=1S/C19H21ClN4O2S/c1-13-8-14(2)10-17(9-13)26-12-18-22-23-19(24(18)21)27-7-6-25-16-5-3-4-15(20)11-16/h3-5,8-11H,6-7,12,21H2,1-2H3
InChIKeyHTZPJXXPDYIXPO-UHFFFAOYSA-N
XLogP4.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.01
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-(3-bromophenoxy)ethylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24670947
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16509746
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 16541076
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 16544682
3-[(2,4-dimethylphenoxy)methyl]-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 9062634
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 35790440
3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 46583445
3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30862356
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 27996301
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671104

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine (CID 31651123) is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine is Cc1cc(C)cc(OCc2nnc(SCCOc3cccc(Cl)c3)n2N)c1.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is HTZPJXXPDYIXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-13-8-14(2)10-17(9-13)26-12-18-22-23-19(24(18)21)27-7-6-25-16-5-3-4-15(20)11-16/h3-5,8-11H,6-7,12,21H2,1-2H3.
What are the key properties of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 404.92 g/mol, XLogP of 4.01, 8 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-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 31651123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).