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

C14H11F2N3OS — CID 95900133

IUPAC3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(F)c(F)c2)nnc1-c1ccco1
InChIInChI=1S/C14H11F2N3OS/c1-19-13(12-3-2-6-20-12)17-18-14(19)21-8-9-4-5-10(15)11(16)7-9/h2-7H,8H2,1H3
InChIKeyCUXCWCOGRGBBTK-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.65
Rot. Bonds4

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

3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (PubChem CID 95900133) has the molecular formula C14H11F2N3OS and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
PubChem CID95900133
Molecular FormulaC14H11F2N3OS
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(F)c(F)c2)nnc1-c1ccco1
InChIInChI=1S/C14H11F2N3OS/c1-19-13(12-3-2-6-20-12)17-18-14(19)21-8-9-4-5-10(15)11(16)7-9/h2-7H,8H2,1H3
InChIKeyCUXCWCOGRGBBTK-UHFFFAOYSA-N
XLogP3.65
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 580582
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 936750
3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7416421
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7816178
1-(2,5-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7816351
3-[(3-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724335
3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-amine
CID 92931154
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724331
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7112522
3-(furan-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7629920
4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 42793972
6-chloro-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 40524762

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole (CID 95900133) is 3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is Cn1c(SCc2ccc(F)c(F)c2)nnc1-c1ccco1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
The InChIKey is CUXCWCOGRGBBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c1-19-13(12-3-2-6-20-12)17-18-14(19)21-8-9-4-5-10(15)11(16)7-9/h2-7H,8H2,1H3.
What are the key properties of 3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole?
3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole has a molecular weight of 307.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 95900133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).