2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole

C18H16N4OS — CID 90643682

IUPAC2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESCc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1C
InChIInChI=1S/C18H16N4OS/c1-12-7-8-15(9-13(12)2)22-10-14(20-21-22)11-24-18-19-16-5-3-4-6-17(16)23-18/h3-10H,11H2,1-2H3
InChIKeyDPOCGLVTVQYWBQ-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.32
Rot. Bonds4

About 2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole

2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 90643682) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
PubChem CID90643682
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESCc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1C
InChIInChI=1S/C18H16N4OS/c1-12-7-8-15(9-13(12)2)22-10-14(20-21-22)11-24-18-19-16-5-3-4-6-17(16)23-18/h3-10H,11H2,1-2H3
InChIKeyDPOCGLVTVQYWBQ-UHFFFAOYSA-N
XLogP4.32
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole (CID 90643682) is 2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole is Cc1ccc(-n2cc(CSc3nc4ccccc4o3)nn2)cc1C.
What is the InChIKey of 2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is DPOCGLVTVQYWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-12-7-8-15(9-13(12)2)22-10-14(20-21-22)11-24-18-19-16-5-3-4-6-17(16)23-18/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 336.42 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 90643682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).