3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

C19H16FN5O2S — CID 38842549

IUPAC3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCc2cc(F)cc3cccnc23)nnc1-c1ccco1
InChIInChI=1S/C19H16FN5O2S/c20-14-9-12-3-1-6-22-17(12)13(10-14)11-28-19-24-23-18(15-4-2-8-27-15)25(19)7-5-16(21)26/h1-4,6,8-10H,5,7,11H2,(H2,21,26)
InChIKeyPBRCUPQPMTXDIG-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.39
Rot. Bonds7

About 3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (PubChem CID 38842549) has the molecular formula C19H16FN5O2S and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
PubChem CID38842549
Molecular FormulaC19H16FN5O2S
Molecular Weight397.44 g/mol
Exact Mass397.10
IUPAC Name3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCc2cc(F)cc3cccnc23)nnc1-c1ccco1
InChIInChI=1S/C19H16FN5O2S/c20-14-9-12-3-1-6-22-17(12)13(10-14)11-28-19-24-23-18(15-4-2-8-27-15)25(19)7-5-16(21)26/h1-4,6,8-10H,5,7,11H2,(H2,21,26)
InChIKeyPBRCUPQPMTXDIG-UHFFFAOYSA-N
XLogP3.39
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (CID 38842549) is 3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SCc2cc(F)cc3cccnc23)nnc1-c1ccco1.
What is the InChIKey of 3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The InChIKey is PBRCUPQPMTXDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S/c20-14-9-12-3-1-6-22-17(12)13(10-14)11-28-19-24-23-18(15-4-2-8-27-15)25(19)7-5-16(21)26/h1-4,6,8-10H,5,7,11H2,(H2,21,26).
What are the key properties of 3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide has a molecular weight of 397.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 38842549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).