5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole

C18H13ClN4OS — CID 24591814

IUPAC5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
SMILESClc1ccc(-c2cnc(CSc3ncn(-c4ccccc4)n3)o2)cc1
InChIInChI=1S/C18H13ClN4OS/c19-14-8-6-13(7-9-14)16-10-20-17(24-16)11-25-18-21-12-23(22-18)15-4-2-1-3-5-15/h1-10,12H,11H2
InChIKeyYDVQIDHSJFUENV-UHFFFAOYSA-N
MW368.85 g/mol
LogP4.87
Rot. Bonds5

About 5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole

5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole (PubChem CID 24591814) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
PubChem CID24591814
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC Name5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
SMILESClc1ccc(-c2cnc(CSc3ncn(-c4ccccc4)n3)o2)cc1
InChIInChI=1S/C18H13ClN4OS/c19-14-8-6-13(7-9-14)16-10-20-17(24-16)11-25-18-21-12-23(22-18)15-4-2-1-3-5-15/h1-10,12H,11H2
InChIKeyYDVQIDHSJFUENV-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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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole (CID 24591814) is 5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole is Clc1ccc(-c2cnc(CSc3ncn(-c4ccccc4)n3)o2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
The InChIKey is YDVQIDHSJFUENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c19-14-8-6-13(7-9-14)16-10-20-17(24-16)11-25-18-21-12-23(22-18)15-4-2-1-3-5-15/h1-10,12H,11H2.
What are the key properties of 5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole?
5-(4-chlorophenyl)-2-[(1-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 5-(4-chlorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 24591814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).