(5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone

C17H14N4O3S — CID 54546242

IUPAC(5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone
SMILESO=C(c1cnoc1C1CC1)c1ccc(-n2cncn2)c2c1SCCO2
InChIInChI=1S/C17H14N4O3S/c22-14(12-7-20-24-15(12)10-1-2-10)11-3-4-13(21-9-18-8-19-21)16-17(11)25-6-5-23-16/h3-4,7-10H,1-2,5-6H2
InChIKeyZGSGIKHKPBNUMZ-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.85
Rot. Bonds4

About (5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone

(5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone (PubChem CID 54546242) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone
PubChem CID54546242
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name(5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone
SMILESO=C(c1cnoc1C1CC1)c1ccc(-n2cncn2)c2c1SCCO2
InChIInChI=1S/C17H14N4O3S/c22-14(12-7-20-24-15(12)10-1-2-10)11-3-4-13(21-9-18-8-19-21)16-17(11)25-6-5-23-16/h3-4,7-10H,1-2,5-6H2
InChIKeyZGSGIKHKPBNUMZ-UHFFFAOYSA-N
XLogP2.85
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 54212735
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 54109943
[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]methanesulfinate
CID 174267589
(5-cyclopropyl-3-methylsulfanyl-1,2-oxazol-4-yl)-[2-(1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]methanone
CID 54094139
5-cyclopropyl-1,2-oxazole-4-carbonyl chloride
CID 14819893
[3-bromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluorophenyl]methanesulfinate
CID 174310300
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-(pyrazol-1-ylmethyl)phenyl]methanone
CID 54426597
(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
CID 18950244
(5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone
CID 54247454
[2-chloro-4-(difluoromethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54224083
[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite
CID 174323356
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone
CID 54406836

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone (CID 54546242) is (5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone is O=C(c1cnoc1C1CC1)c1ccc(-n2cncn2)c2c1SCCO2.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone?
The InChIKey is ZGSGIKHKPBNUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-14(12-7-20-24-15(12)10-1-2-10)11-3-4-13(21-9-18-8-19-21)16-17(11)25-6-5-23-16/h3-4,7-10H,1-2,5-6H2.
What are the key properties of (5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone?
(5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone has a molecular weight of 354.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2-oxazol-4-yl)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone is sourced from PubChem (CID 54546242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).