2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole

C18H13ClN4OS — CID 33276621

IUPAC2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
SMILESClc1cccc(-c2nc(CSc3nncn3-c3ccccc3)co2)c1
InChIInChI=1S/C18H13ClN4OS/c19-14-6-4-5-13(9-14)17-21-15(10-24-17)11-25-18-22-20-12-23(18)16-7-2-1-3-8-16/h1-10,12H,11H2
InChIKeyFBINWYZGCGISBH-UHFFFAOYSA-N
MW368.85 g/mol
LogP4.87
Rot. Bonds5

About 2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole

2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole (PubChem CID 33276621) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
PubChem CID33276621
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC Name2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
SMILESClc1cccc(-c2nc(CSc3nncn3-c3ccccc3)co2)c1
InChIInChI=1S/C18H13ClN4OS/c19-14-6-4-5-13(9-14)17-21-15(10-24-17)11-25-18-22-20-12-23(18)16-7-2-1-3-8-16/h1-10,12H,11H2
InChIKeyFBINWYZGCGISBH-UHFFFAOYSA-N
XLogP4.87
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 31801680
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole
CID 33294382
2-(4-methylphenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 32787581
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24667355
2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole
CID 33363185
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 46593533
2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 33275835
4-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46593769
3-[5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 46593733
2-(3-methylphenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 9345000
2-(3-chlorophenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 46593562

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole (CID 33276621) is 2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole is Clc1cccc(-c2nc(CSc3nncn3-c3ccccc3)co2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The InChIKey is FBINWYZGCGISBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c19-14-6-4-5-13(9-14)17-21-15(10-24-17)11-25-18-22-20-12-23(18)16-7-2-1-3-8-16/h1-10,12H,11H2.
What are the key properties of 2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole has a molecular weight of 368.85 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 33276621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).