3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole

C16H16FN3OS — CID 19724331

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(F)cc2)nnc1-c1ccco1
InChIInChI=1S/C16H16FN3OS/c1-2-9-20-15(14-4-3-10-21-14)18-19-16(20)22-11-12-5-7-13(17)8-6-12/h3-8,10H,2,9,11H2,1H3
InChIKeyCFEOCBLEQBVXRI-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.38
Rot. Bonds6

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

3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole (PubChem CID 19724331) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
PubChem CID19724331
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(F)cc2)nnc1-c1ccco1
InChIInChI=1S/C16H16FN3OS/c1-2-9-20-15(14-4-3-10-21-14)18-19-16(20)22-11-12-5-7-13(17)8-6-12/h3-8,10H,2,9,11H2,1H3
InChIKeyCFEOCBLEQBVXRI-UHFFFAOYSA-N
XLogP4.38
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724335
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724330
3-(5-bromofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19725000
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7112522
3-[(4-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725635
3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19717972
methyl 2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6470774
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 37326798
3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 580582
3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 95900133
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole (CID 19724331) is 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole is CCCn1c(SCc2ccc(F)cc2)nnc1-c1ccco1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole?
The InChIKey is CFEOCBLEQBVXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-2-9-20-15(14-4-3-10-21-14)18-19-16(20)22-11-12-5-7-13(17)8-6-12/h3-8,10H,2,9,11H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole has a molecular weight of 317.39 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 19724331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).