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

C16H14N4O4S — CID 54109943

IUPAC(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCS(=O)(=O)c1cc(-n2cncn2)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C16H14N4O4S/c1-25(22,23)14-6-11(20-9-17-8-18-20)4-5-12(14)15(21)13-7-19-24-16(13)10-2-3-10/h4-10H,2-3H2,1H3
InChIKeyNGJWQHAQZRBIGJ-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.77
Rot. Bonds5

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

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 54109943) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID54109943
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCS(=O)(=O)c1cc(-n2cncn2)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C16H14N4O4S/c1-25(22,23)14-6-11(20-9-17-8-18-20)4-5-12(14)15(21)13-7-19-24-16(13)10-2-3-10/h4-10H,2-3H2,1H3
InChIKeyNGJWQHAQZRBIGJ-UHFFFAOYSA-N
XLogP1.77
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.77
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)-[8-(1,2,4-triazol-1-yl)-2,3-dihydro-1,4-benzoxathiin-5-yl]methanone
CID 54546242
(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54042832
N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylmethanesulfonamide
CID 22620945
methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfonylphenyl]-N-ethylcarbamate
CID 22621186
1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one
CID 22328493
(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54526989
[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54128440
N-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-fluorophenyl]-N-methylmethanesulfonamide
CID 18350520
2-[2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-5-methylsulfonylphenyl]ethyl sulfite
CID 174288290
N-[2,3-dibromo-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-ethylmethanesulfonamide
CID 22621050
6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 121485114

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 54109943) is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone is CS(=O)(=O)c1cc(-n2cncn2)ccc1C(=O)c1cnoc1C1CC1.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is NGJWQHAQZRBIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-25(22,23)14-6-11(20-9-17-8-18-20)4-5-12(14)15(21)13-7-19-24-16(13)10-2-3-10/h4-10H,2-3H2,1H3.
What are the key properties of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 358.38 g/mol, XLogP of 1.77, 5 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)-[2-methylsulfonyl-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 54109943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).