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

C18H16Cl2N4O2S — CID 3530471

IUPAC1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cc(Cl)ccc2Cl)n1N
InChIInChI=1S/C18H16Cl2N4O2S/c1-10(25)11-3-6-16(26-2)12(7-11)9-27-18-23-22-17(24(18)21)14-8-13(19)4-5-15(14)20/h3-8H,9,21H2,1-2H3
InChIKeyBQRINYNVVMUBKH-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.47
Rot. Bonds6

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

1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 3530471) has the molecular formula C18H16Cl2N4O2S and a molecular weight of 423.33 g/mol. Its IUPAC name is 1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID3530471
Molecular FormulaC18H16Cl2N4O2S
Molecular Weight423.33 g/mol
Exact Mass422.04
IUPAC Name1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(-c2cc(Cl)ccc2Cl)n1N
InChIInChI=1S/C18H16Cl2N4O2S/c1-10(25)11-3-6-16(26-2)12(7-11)9-27-18-23-22-17(24(18)21)14-8-13(19)4-5-15(14)20/h3-8H,9,21H2,1-2H3
InChIKeyBQRINYNVVMUBKH-UHFFFAOYSA-N
XLogP4.47
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone 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
1-[3-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2434119
3-(2,4-dichlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 46786619
1-[3-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7724073
1-[4-methoxy-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 4809940
1-[4-methoxy-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 4817851
1-[3-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2419949
1-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2636406
1-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 7690393
1-[3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 7624078
3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 7570021
3-[(4-bromophenyl)methylsulfanyl]-5-(2,5-dichlorophenyl)-1,2,4-triazol-4-amine
CID 5193529

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 3530471) is 1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(-c2cc(Cl)ccc2Cl)n1N.
What is the InChIKey of 1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is BQRINYNVVMUBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2S/c1-10(25)11-3-6-16(26-2)12(7-11)9-27-18-23-22-17(24(18)21)14-8-13(19)4-5-15(14)20/h3-8H,9,21H2,1-2H3.
What are the key properties of 1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 423.33 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 3530471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).