3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C18H15ClN6O2S — CID 2708491

IUPAC3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(COc2ccc(Cl)cc2)nnc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H15ClN6O2S/c19-13-6-8-14(9-7-13)26-10-15-21-24-18(25(15)20)28-11-16-22-23-17(27-16)12-4-2-1-3-5-12/h1-9H,10-11,20H2
InChIKeyHYJFTJSWZTVABS-UHFFFAOYSA-N
MW414.88 g/mol
LogP3.57
Rot. Bonds7

About 3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2708491) has the molecular formula C18H15ClN6O2S and a molecular weight of 414.88 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2708491
Molecular FormulaC18H15ClN6O2S
Molecular Weight414.88 g/mol
Exact Mass414.07
IUPAC Name3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(COc2ccc(Cl)cc2)nnc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H15ClN6O2S/c19-13-6-8-14(9-7-13)26-10-15-21-24-18(25(15)20)28-11-16-22-23-17(27-16)12-4-2-1-3-5-12/h1-9H,10-11,20H2
InChIKeyHYJFTJSWZTVABS-UHFFFAOYSA-N
XLogP3.57
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 8783179
3-(2,5-dichlorophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2426956
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16513901
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 33068643
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 47094617
2-[(4-chlorophenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 78762124
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 110656482
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-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105
2-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 4527196
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
2-[(4-chlorophenoxy)methyl]-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 38834490

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 2708491) is 3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(COc2ccc(Cl)cc2)nnc1SCc1nnc(-c2ccccc2)o1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is HYJFTJSWZTVABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2S/c19-13-6-8-14(9-7-13)26-10-15-21-24-18(25(15)20)28-11-16-22-23-17(27-16)12-4-2-1-3-5-12/h1-9H,10-11,20H2.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 414.88 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2708491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).