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

C17H13F2N7OS — CID 67070457

IUPAC3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCn1c(SCc2nc(-c3cc(F)ccc3F)no2)nnc1-c1ccncn1
InChIInChI=1S/C17H13F2N7OS/c1-2-26-16(13-5-6-20-9-21-13)23-24-17(26)28-8-14-22-15(25-27-14)11-7-10(18)3-4-12(11)19/h3-7,9H,2,8H2,1H3
InChIKeyPQJRLGVEHBARMI-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.38
Rot. Bonds6

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

3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 67070457) has the molecular formula C17H13F2N7OS and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID67070457
Molecular FormulaC17H13F2N7OS
Molecular Weight401.40 g/mol
Exact Mass401.09
IUPAC Name3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCn1c(SCc2nc(-c3cc(F)ccc3F)no2)nnc1-c1ccncn1
InChIInChI=1S/C17H13F2N7OS/c1-2-26-16(13-5-6-20-9-21-13)23-24-17(26)28-8-14-22-15(25-27-14)11-7-10(18)3-4-12(11)19/h3-7,9H,2,8H2,1H3
InChIKeyPQJRLGVEHBARMI-UHFFFAOYSA-N
XLogP3.38
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 67070457) is 3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is CCn1c(SCc2nc(-c3cc(F)ccc3F)no2)nnc1-c1ccncn1.
What is the InChIKey of 3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is PQJRLGVEHBARMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N7OS/c1-2-26-16(13-5-6-20-9-21-13)23-24-17(26)28-8-14-22-15(25-27-14)11-7-10(18)3-4-12(11)19/h3-7,9H,2,8H2,1H3.
What are the key properties of 3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 401.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67070457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).