3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole

C15H14ClN3OS — CID 933370

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
SMILESCCn1c(SCc2cccc(Cl)c2)nnc1-c1ccco1
InChIInChI=1S/C15H14ClN3OS/c1-2-19-14(13-7-4-8-20-13)17-18-15(19)21-10-11-5-3-6-12(16)9-11/h3-9H,2,10H2,1H3
InChIKeyZVSRFESAWSMPAX-UHFFFAOYSA-N
MW319.82 g/mol
LogP4.50
Rot. Bonds5

About 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole

3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 933370) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
PubChem CID933370
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
SMILESCCn1c(SCc2cccc(Cl)c2)nnc1-c1ccco1
InChIInChI=1S/C15H14ClN3OS/c1-2-19-14(13-7-4-8-20-13)17-18-15(19)21-10-11-5-3-6-12(16)9-11/h3-9H,2,10H2,1H3
InChIKeyZVSRFESAWSMPAX-UHFFFAOYSA-N
XLogP4.50
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole (CID 933370) is 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole is CCn1c(SCc2cccc(Cl)c2)nnc1-c1ccco1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is ZVSRFESAWSMPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-2-19-14(13-7-4-8-20-13)17-18-15(19)21-10-11-5-3-6-12(16)9-11/h3-9H,2,10H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 319.82 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 933370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).