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

C14H12ClN3OS — CID 934195

IUPAC3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cccc(Cl)c2)nnc1-c1ccco1
InChIInChI=1S/C14H12ClN3OS/c1-18-13(12-6-3-7-19-12)16-17-14(18)20-9-10-4-2-5-11(15)8-10/h2-8H,9H2,1H3
InChIKeyLFJVHRDTTPMBSX-UHFFFAOYSA-N
MW305.79 g/mol
LogP4.02
Rot. Bonds4

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

3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 934195) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID934195
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cccc(Cl)c2)nnc1-c1ccco1
InChIInChI=1S/C14H12ClN3OS/c1-18-13(12-6-3-7-19-12)16-17-14(18)20-9-10-4-2-5-11(15)8-10/h2-8H,9H2,1H3
InChIKeyLFJVHRDTTPMBSX-UHFFFAOYSA-N
XLogP4.02
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 54.02
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]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (CID 934195) is 3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is Cn1c(SCc2cccc(Cl)c2)nnc1-c1ccco1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is LFJVHRDTTPMBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-18-13(12-6-3-7-19-12)16-17-14(18)20-9-10-4-2-5-11(15)8-10/h2-8H,9H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 305.79 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 934195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).