3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole

C15H14ClN3O2S — CID 7311196

IUPAC3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCOc2ccccc2Cl)nnc1-c1ccco1
InChIInChI=1S/C15H14ClN3O2S/c1-19-14(13-7-4-8-20-13)17-18-15(19)22-10-9-21-12-6-3-2-5-11(12)16/h2-8H,9-10H2,1H3
InChIKeyPNUHIGZUGHVQBR-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.90
Rot. Bonds6

About 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole

3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 7311196) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID7311196
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCOc2ccccc2Cl)nnc1-c1ccco1
InChIInChI=1S/C15H14ClN3O2S/c1-19-14(13-7-4-8-20-13)17-18-15(19)22-10-9-21-12-6-3-2-5-11(12)16/h2-8H,9-10H2,1H3
InChIKeyPNUHIGZUGHVQBR-UHFFFAOYSA-N
XLogP3.90
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (CID 7311196) is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is Cn1c(SCCOc2ccccc2Cl)nnc1-c1ccco1.
What is the InChIKey of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is PNUHIGZUGHVQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-19-14(13-7-4-8-20-13)17-18-15(19)22-10-9-21-12-6-3-2-5-11(12)16/h2-8H,9-10H2,1H3.
What are the key properties of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 335.82 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 7311196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).