3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole

C19H14F2N6OS — CID 67070578

IUPAC3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(F)c(-c2nc(CSc3nnc(-c4ccncc4)n3C3CC3)no2)c1
InChIInChI=1S/C19H14F2N6OS/c20-12-1-4-15(21)14(9-12)18-23-16(26-28-18)10-29-19-25-24-17(27(19)13-2-3-13)11-5-7-22-8-6-11/h1,4-9,13H,2-3,10H2
InChIKeyZYOFGBAKTWEHNT-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.30
Rot. Bonds6

About 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole

3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole (PubChem CID 67070578) has the molecular formula C19H14F2N6OS and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole
PubChem CID67070578
Molecular FormulaC19H14F2N6OS
Molecular Weight412.43 g/mol
Exact Mass412.09
IUPAC Name3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(F)c(-c2nc(CSc3nnc(-c4ccncc4)n3C3CC3)no2)c1
InChIInChI=1S/C19H14F2N6OS/c20-12-1-4-15(21)14(9-12)18-23-16(26-28-18)10-29-19-25-24-17(27(19)13-2-3-13)11-5-7-22-8-6-11/h1,4-9,13H,2-3,10H2
InChIKeyZYOFGBAKTWEHNT-UHFFFAOYSA-N
XLogP4.30
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 67070672
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole
CID 30794126
3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole
CID 10046353
5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 67070542
4-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24670996
3-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole
CID 30794127
4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine
CID 134065537
5-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30764698
5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 166230333
5-(5-chloro-2-fluorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)methyl]-1,2,4-oxadiazole
CID 67071018
2-(3-chlorophenyl)-5-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 67070864
4-[5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]pyridine
CID 24671014

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole (CID 67070578) is 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole is Fc1ccc(F)c(-c2nc(CSc3nnc(-c4ccncc4)n3C3CC3)no2)c1.
What is the InChIKey of 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole?
The InChIKey is ZYOFGBAKTWEHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6OS/c20-12-1-4-15(21)14(9-12)18-23-16(26-28-18)10-29-19-25-24-17(27(19)13-2-3-13)11-5-7-22-8-6-11/h1,4-9,13H,2-3,10H2.
What are the key properties of 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole?
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole has a molecular weight of 412.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 67070578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).