3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine

C21H26N4O2S — CID 4790340

IUPAC3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SCCOc2ccc(C(C)C)c(C)c2)n1N
InChIInChI=1S/C21H26N4O2S/c1-14(2)17-10-9-16(13-15(17)3)27-11-12-28-21-24-23-20(25(21)22)18-7-5-6-8-19(18)26-4/h5-10,13-14H,11-12,22H2,1-4H3
InChIKeyITQHEJCYJNSFHW-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.27
Rot. Bonds8

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

3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 4790340) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID4790340
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SCCOc2ccc(C(C)C)c(C)c2)n1N
InChIInChI=1S/C21H26N4O2S/c1-14(2)17-10-9-16(13-15(17)3)27-11-12-28-21-24-23-20(25(21)22)18-7-5-6-8-19(18)26-4/h5-10,13-14H,11-12,22H2,1-4H3
InChIKeyITQHEJCYJNSFHW-UHFFFAOYSA-N
XLogP4.27
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16509746
3-(2-methoxyethylsulfanyl)-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 27909736
3-cyclopropyl-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 18224956
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 7955042
4-[4-(2-methoxyethyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 55317557
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 39064677
3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 60586238
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2659128
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2524673
5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,3-thiazol-2-amine
CID 43249759
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 4825071

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine (CID 4790340) is 3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine is COc1ccccc1-c1nnc(SCCOc2ccc(C(C)C)c(C)c2)n1N.
What is the InChIKey of 3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is ITQHEJCYJNSFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14(2)17-10-9-16(13-15(17)3)27-11-12-28-21-24-23-20(25(21)22)18-7-5-6-8-19(18)26-4/h5-10,13-14H,11-12,22H2,1-4H3.
What are the key properties of 3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 398.53 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 4790340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).