2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole

C15H11N5OS — CID 90643685

IUPAC2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole
SMILESc1cncc(-n2cc(CSc3nc4ccccc4o3)nn2)c1
InChIInChI=1S/C15H11N5OS/c1-2-6-14-13(5-1)17-15(21-14)22-10-11-9-20(19-18-11)12-4-3-7-16-8-12/h1-9H,10H2
InChIKeyWDAGSKDAQKTQGQ-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.10
Rot. Bonds4

About 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole

2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 90643685) has the molecular formula C15H11N5OS and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole
PubChem CID90643685
Molecular FormulaC15H11N5OS
Molecular Weight309.35 g/mol
Exact Mass309.07
IUPAC Name2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole
SMILESc1cncc(-n2cc(CSc3nc4ccccc4o3)nn2)c1
InChIInChI=1S/C15H11N5OS/c1-2-6-14-13(5-1)17-15(21-14)22-10-11-9-20(19-18-11)12-4-3-7-16-8-12/h1-9H,10H2
InChIKeyWDAGSKDAQKTQGQ-UHFFFAOYSA-N
XLogP3.10
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole (CID 90643685) is 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole is c1cncc(-n2cc(CSc3nc4ccccc4o3)nn2)c1.
What is the InChIKey of 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is WDAGSKDAQKTQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS/c1-2-6-14-13(5-1)17-15(21-14)22-10-11-9-20(19-18-11)12-4-3-7-16-8-12/h1-9H,10H2.
What are the key properties of 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole?
2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 309.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-pyridin-3-yltriazol-4-yl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 90643685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).