1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

C19H19ClN4O3S — CID 7989843

IUPAC1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(COc2ccc(Cl)cc2)n1N
InChIInChI=1S/C19H19ClN4O3S/c1-12(25)13-3-8-17(26-2)14(9-13)11-28-19-23-22-18(24(19)21)10-27-16-6-4-15(20)5-7-16/h3-9H,10-11,21H2,1-2H3
InChIKeyMWXSEACOETVSRD-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.73
Rot. Bonds8

About 1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 7989843) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is 1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID7989843
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(COc2ccc(Cl)cc2)n1N
InChIInChI=1S/C19H19ClN4O3S/c1-12(25)13-3-8-17(26-2)14(9-13)11-28-19-23-22-18(24(19)21)10-27-16-6-4-15(20)5-7-16/h3-9H,10-11,21H2,1-2H3
InChIKeyMWXSEACOETVSRD-UHFFFAOYSA-N
XLogP3.73
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone with MolForge

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Related Compounds

1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 3530471
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 7646812
1-[3-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2434119
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24501504
3-[(4-tert-butylphenoxy)methyl]-5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 31716902
1-[4-ethoxy-3-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 16542256
1-[4-methoxy-3-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 38112935
1-[3-[(4-chlorophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 60627754
1-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 9273263
1-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 4882191
2-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 8580894
1-[3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 7624078

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 7989843) is 1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(COc2ccc(Cl)cc2)n1N.
What is the InChIKey of 1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is MWXSEACOETVSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-12(25)13-3-8-17(26-2)14(9-13)11-28-19-23-22-18(24(19)21)10-27-16-6-4-15(20)5-7-16/h3-9H,10-11,21H2,1-2H3.
What are the key properties of 1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 418.91 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-amino-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 7989843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).