3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine

C19H21ClN4O2S — CID 24501504

IUPAC3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(Cl)cc1CSc1nnc(COc2c(C)cccc2C)n1N
InChIInChI=1S/C19H21ClN4O2S/c1-12-5-4-6-13(2)18(12)26-10-17-22-23-19(24(17)21)27-11-14-9-15(20)7-8-16(14)25-3/h4-9H,10-11,21H2,1-3H3
InChIKeyFFXKDPUHRNHDFU-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.14
Rot. Bonds7

About 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine

3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 24501504) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID24501504
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(Cl)cc1CSc1nnc(COc2c(C)cccc2C)n1N
InChIInChI=1S/C19H21ClN4O2S/c1-12-5-4-6-13(2)18(12)26-10-17-22-23-19(24(17)21)27-11-14-9-15(20)7-8-16(14)25-3/h4-9H,10-11,21H2,1-3H3
InChIKeyFFXKDPUHRNHDFU-UHFFFAOYSA-N
XLogP4.14
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine with MolForge

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Related Compounds

1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7989843
3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24604209
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 7646812
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31668213
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 92546870
3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 31716902
3-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31668594
3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7483735
3-[(2,6-dimethylphenoxy)methyl]-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 24522326
5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-(3-chlorophenyl)tetrazole
CID 8861158
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
CID 24501472

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine (CID 24501504) is 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine is COc1ccc(Cl)cc1CSc1nnc(COc2c(C)cccc2C)n1N.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is FFXKDPUHRNHDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-12-5-4-6-13(2)18(12)26-10-17-22-23-19(24(17)21)27-11-14-9-15(20)7-8-16(14)25-3/h4-9H,10-11,21H2,1-3H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine?
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 404.92 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 24501504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).