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

C17H14N6O2S — CID 30794126

IUPAC3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole
SMILESc1coc(-c2nc(CSc3nnc(-c4ccncc4)n3C3CC3)no2)c1
InChIInChI=1S/C17H14N6O2S/c1-2-13(24-9-1)16-19-14(22-25-16)10-26-17-21-20-15(23(17)12-3-4-12)11-5-7-18-8-6-11/h1-2,5-9,12H,3-4,10H2
InChIKeyCEPLWRLXHGSJAN-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.61
Rot. Bonds6

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

3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole (PubChem CID 30794126) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole
PubChem CID30794126
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole
SMILESc1coc(-c2nc(CSc3nnc(-c4ccncc4)n3C3CC3)no2)c1
InChIInChI=1S/C17H14N6O2S/c1-2-13(24-9-1)16-19-14(22-25-16)10-26-17-21-20-15(23(17)12-3-4-12)11-5-7-18-8-6-11/h1-2,5-9,12H,3-4,10H2
InChIKeyCEPLWRLXHGSJAN-UHFFFAOYSA-N
XLogP3.61
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole
CID 30794127
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole
CID 67070578
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
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24630119
5-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30764698
4-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24670996
5-(furan-2-yl)-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 126444004
3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 37326798
5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 63090088
5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 67070584
5-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 30777342
4-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 84603573

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole (CID 30794126) is 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-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-(furan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole is c1coc(-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-(furan-2-yl)-1,2,4-oxadiazole?
The InChIKey is CEPLWRLXHGSJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S/c1-2-13(24-9-1)16-19-14(22-25-16)10-26-17-21-20-15(23(17)12-3-4-12)11-5-7-18-8-6-11/h1-2,5-9,12H,3-4,10H2.
What are the key properties of 3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole?
3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole has a molecular weight of 366.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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-(furan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 30794126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).