(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone

C16H14N4O3S — CID 54212735

IUPAC(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCS(=O)c1cc(-n2cncn2)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C16H14N4O3S/c1-24(22)14-6-11(20-9-17-8-18-20)4-5-12(14)15(21)13-7-19-23-16(13)10-2-3-10/h4-10H,2-3H2,1H3
InChIKeyPXBHTMBGWDRLTN-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.10
Rot. Bonds5

About (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 54212735) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID54212735
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCS(=O)c1cc(-n2cncn2)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C16H14N4O3S/c1-24(22)14-6-11(20-9-17-8-18-20)4-5-12(14)15(21)13-7-19-23-16(13)10-2-3-10/h4-10H,2-3H2,1H3
InChIKeyPXBHTMBGWDRLTN-UHFFFAOYSA-N
XLogP2.10
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 54109943
(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
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone
CID 54557923
(4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67779013
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-ethylsulfinyl-2-(trifluoromethyl)phenyl]methanone
CID 54406836
[4-bromo-2-(tert-butylsulfinylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 150704628
(5-cyclopropyl-1,2-oxazol-4-yl)-[4-methylsulfanyl-2-(pyrazol-1-ylmethyl)phenyl]methanone
CID 54426597
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154736073
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 18996915
2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite
CID 174288290
[3-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-methoxycarbonylphenyl]methanesulfinic acid
CID 174312687
[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methyl sulfite
CID 174323356

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 54212735) is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone is CS(=O)c1cc(-n2cncn2)ccc1C(=O)c1cnoc1C1CC1.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is PXBHTMBGWDRLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-24(22)14-6-11(20-9-17-8-18-20)4-5-12(14)15(21)13-7-19-23-16(13)10-2-3-10/h4-10H,2-3H2,1H3.
What are the key properties of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 342.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfinyl-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 54212735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).