3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine

C14H12Cl2N4O2S — CID 7273058

IUPAC3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccc(Cl)cc2Cl)nnc1-c1ccco1
InChIInChI=1S/C14H12Cl2N4O2S/c15-9-3-4-11(10(16)8-9)22-6-7-23-14-19-18-13(20(14)17)12-2-1-5-21-12/h1-5,8H,6-7,17H2
InChIKeyVPGMQRYEUIPXNF-UHFFFAOYSA-N
MW371.25 g/mol
LogP3.73
Rot. Bonds6

About 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine

3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine (PubChem CID 7273058) has the molecular formula C14H12Cl2N4O2S and a molecular weight of 371.25 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
PubChem CID7273058
Molecular FormulaC14H12Cl2N4O2S
Molecular Weight371.25 g/mol
Exact Mass370.01
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccc(Cl)cc2Cl)nnc1-c1ccco1
InChIInChI=1S/C14H12Cl2N4O2S/c15-9-3-4-11(10(16)8-9)22-6-7-23-14-19-18-13(20(14)17)12-2-1-5-21-12/h1-5,8H,6-7,17H2
InChIKeyVPGMQRYEUIPXNF-UHFFFAOYSA-N
XLogP3.73
TPSA79.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294256
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7311197
3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 4822072
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole
CID 2414671
(Z)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
CID 51851534
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(2,4-dichlorophenyl)pentyl]acetamide
CID 40794964
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-phenylimidazol-1-amine
CID 7225358
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 8581500
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 7915668
3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 2810902
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78759379

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine (CID 7273058) is 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine is Nn1c(SCCOc2ccc(Cl)cc2Cl)nnc1-c1ccco1.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The InChIKey is VPGMQRYEUIPXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O2S/c15-9-3-4-11(10(16)8-9)22-6-7-23-14-19-18-13(20(14)17)12-2-1-5-21-12/h1-5,8H,6-7,17H2.
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine has a molecular weight of 371.25 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7273058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).