3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine

C16H13Cl2FN4OS — CID 7915668

IUPAC3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccc(F)cc2)nnc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H13Cl2FN4OS/c17-10-1-6-14(18)13(9-10)15-21-22-16(23(15)20)25-8-7-24-12-4-2-11(19)3-5-12/h1-6,9H,7-8,20H2
InChIKeyQOZPIJCYVJCNHR-UHFFFAOYSA-N
MW399.28 g/mol
LogP4.28
Rot. Bonds6

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

3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 7915668) has the molecular formula C16H13Cl2FN4OS and a molecular weight of 399.28 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID7915668
Molecular FormulaC16H13Cl2FN4OS
Molecular Weight399.28 g/mol
Exact Mass398.02
IUPAC Name3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccc(F)cc2)nnc1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H13Cl2FN4OS/c17-10-1-6-14(18)13(9-10)15-21-22-16(23(15)20)25-8-7-24-12-4-2-11(19)3-5-12/h1-6,9H,7-8,20H2
InChIKeyQOZPIJCYVJCNHR-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094
3-(2-chlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690305
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 18291427
3-(2,5-dichlorophenyl)-5-(2-pyridin-2-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861963
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 2457808
3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 7570021
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 31431553
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16509746
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763033
3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 53366636

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine (CID 7915668) is 3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCCOc2ccc(F)cc2)nnc1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is QOZPIJCYVJCNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN4OS/c17-10-1-6-14(18)13(9-10)15-21-22-16(23(15)20)25-8-7-24-12-4-2-11(19)3-5-12/h1-6,9H,7-8,20H2.
What are the key properties of 3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine?
3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 399.28 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 7915668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).