3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine

C16H13Cl2FN4OS — CID 39536094

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
SMILESNn1c(COc2ccc(F)cc2)nnc1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2FN4OS/c17-13-2-1-3-14(18)12(13)9-25-16-22-21-15(23(16)20)8-24-11-6-4-10(19)5-7-11/h1-7H,8-9,20H2
InChIKeyBEGMBHHCWXVEPC-UHFFFAOYSA-N
MW399.28 g/mol
LogP4.31
Rot. Bonds6

About 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine

3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 39536094) has the molecular formula C16H13Cl2FN4OS and a molecular weight of 399.28 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID39536094
Molecular FormulaC16H13Cl2FN4OS
Molecular Weight399.28 g/mol
Exact Mass398.02
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
SMILESNn1c(COc2ccc(F)cc2)nnc1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2FN4OS/c17-13-2-1-3-14(18)12(13)9-25-16-22-21-15(23(16)20)8-24-11-6-4-10(19)5-7-11/h1-7H,8-9,20H2
InChIKeyBEGMBHHCWXVEPC-UHFFFAOYSA-N
XLogP4.31
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718858
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 7016215
3-[(4-fluorophenoxy)methyl]-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718851
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35718867
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4237045
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 33450316
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24630165
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671104
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 2482236
ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 33093664
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 134003451

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine (CID 39536094) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine is Nn1c(COc2ccc(F)cc2)nnc1SCc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is BEGMBHHCWXVEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN4OS/c17-13-2-1-3-14(18)12(13)9-25-16-22-21-15(23(16)20)8-24-11-6-4-10(19)5-7-11/h1-7H,8-9,20H2.
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 399.28 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 39536094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).